3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol

C10H9BrF4O2 — CID 171860504

IUPAC3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF4O2/c11-4-8(16)9(17)6-2-1-5(12)3-7(6)10(13,14)15/h1-3,8-9,16-17H,4H2
InChIKeyVDEYMNJMMLFJIV-UHFFFAOYSA-N
MW317.08 g/mol
LogP2.63
Rot. Bonds3

About 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol

3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 171860504) has the molecular formula C10H9BrF4O2 and a molecular weight of 317.08 g/mol. Its IUPAC name is 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID171860504
Molecular FormulaC10H9BrF4O2
Molecular Weight317.08 g/mol
Exact Mass315.97
IUPAC Name3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF4O2/c11-4-8(16)9(17)6-2-1-5(12)3-7(6)10(13,14)15/h1-3,8-9,16-17H,4H2
InChIKeyVDEYMNJMMLFJIV-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398
(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
CID 171860637
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpentan-1-ol
CID 107892736
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
5,5,5-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]pentan-1-ol
CID 115515699

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol (CID 171860504) is 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol is OC(CBr)C(O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is VDEYMNJMMLFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O2/c11-4-8(16)9(17)6-2-1-5(12)3-7(6)10(13,14)15/h1-3,8-9,16-17H,4H2.
What are the key properties of 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 317.08 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171860504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).