Methyl heptafluorobutyrate
PubChem CID: 67741
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| Compound Synonyms | Methyl heptafluorobutyrate, 356-24-1, Methyl 2,2,3,3,4,4,4-heptafluorobutanoate, Methyl heptafluorobutanoate, Methyl perfluorobutyrate, Methyl perfluorobutanoate, Heptafluorobutyric acid methyl ester, Butanoic acid, heptafluoro-, methyl ester, Heptafluorobutyryl methyl ester, OZ6T850AR0, Butyric acid, heptafluoro-, methyl ester, EINECS 206-600-0, MFCD00000433, Methyl heptafluorobutyric acid, DTXSID4059881, 2,2,3,3,4,4,4-Heptafluoro-butyric acid methyl ester, Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, methyl ester, methylheptafluorobutyrate, methyl perfluorbutanoate, UNII-OZ6T850AR0, SCHEMBL2492481, DTXCID1039056, Perfluorobutyric Acid Methyl Ester, STK400318, Heptafluorobutanoic acid, methyl ester, AKOS003789282, heptafluoro-n-butyric acid methyl ester, BS-43791, SY048710, CS-0121439, H1033, NS00018999, D90995, Methyl 2,2,3,3,4,4,4-heptafluorobutanoate #, F8889-9259, 206-600-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | COC=O)CCCF)F)F))F)F))F)F |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Alkyl halides |
| Classyfire Subclass | Alkyl fluorides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,2,3,3,4,4,4-heptafluorobutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H3F7O2 |
| Inchi Key | MRPUVAKBXDBGJQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | butanoic acid heptafluoro methyl ester |
| Esol Class | Soluble |
| Functional Groups | CF, COC(C)=O |
| Compound Name | Methyl heptafluorobutyrate |
| Exact Mass | 228.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.002 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 228.06 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3 |
| Smiles | COC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616