3,4-Difluoro-4'-methoxybiphenyl
PubChem CID: 15312136
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| Compound Synonyms | 3,4-Difluoro-4'-methoxy-1,1'-biphenyl, 182925-36-6, 3,4-difluoro-4'-methoxybiphenyl, SCHEMBL3614957, GYBIISSDQGGHSE-UHFFFAOYSA-N, MFCD34760493 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Deep Smiles | COcccccc6))cccccc6)F))F |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCCC2)CC1 |
| Classyfire Subclass | Biphenyls and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-difluoro-4-(4-methoxyphenyl)benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10F2O |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccccc2)cc1 |
| Inchi Key | GYBIISSDQGGHSE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,4'-difluoro-4-methoxybiphenyl |
| Esol Class | Soluble |
| Functional Groups | cF, cOC |
| Compound Name | 3,4-Difluoro-4'-methoxybiphenyl |
| Exact Mass | 220.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.07 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.21 |
| 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/C13H10F2O/c1-16-11-5-2-9(3-6-11)10-4-7-12(14)13(15)8-10/h2-8H,1H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=C(C=C2)F)F |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1280419