1,4-Benzenedimethanol, 2,5-difluoro-
PubChem CID: 22630192
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| Compound Synonyms | 1,4-Benzenedimethanol, 2,5-difluoro-, 21139-35-5, alpha,alpha'-dihydroxy-2,5-difluoro-paraxylene, SCHEMBL523311, HZJCZHYTWNLVRT-UHFFFAOYSA-N, DTXSID201291010, [2,5-difluoro-4-(hydroxymethyl)phenyl]methanol, alpha,alpha'-dihydroxy-2,5-difluoro-para-xylene, EN300-7444448, Z1896649194 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2,5-difluoro-4-(hydroxymethyl)phenyl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C8H8F2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZJCZHYTWNLVRT-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -0.782 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.118 |
| Compound Name | 1,4-Benzenedimethanol, 2,5-difluoro- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.049 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3782052 |
| Inchi | InChI=1S/C8H8F2O2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2,11-12H,3-4H2 |
| Smiles | C1=C(C(=CC(=C1F)CO)F)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients