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

C10H9BrF4O2 — CID 171860512

IUPAC3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C10H9BrF4O2/c11-4-8(16)9(17)5-1-2-6(7(12)3-5)10(13,14)15/h1-3,8-9,16-17H,4H2
InChIKeyMDNQNCADVJIHEO-UHFFFAOYSA-N
MW317.08 g/mol
LogP2.63
Rot. Bonds3

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

3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 171860512) has the molecular formula C10H9BrF4O2 and a molecular weight of 317.08 g/mol. Its IUPAC name is 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID171860512
Molecular FormulaC10H9BrF4O2
Molecular Weight317.08 g/mol
Exact Mass315.97
IUPAC Name3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C10H9BrF4O2/c11-4-8(16)9(17)5-1-2-6(7(12)3-5)10(13,14)15/h1-3,8-9,16-17H,4H2
InChIKeyMDNQNCADVJIHEO-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

1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818370
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860852
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-phenylpropan-1-ol
CID 107287362
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860504
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
CID 171860637
(2-fluorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
CID 107287213
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
(1R)-3,3,3-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
CID 171209484

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol (CID 171860512) is 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol is OC(CBr)C(O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is MDNQNCADVJIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O2/c11-4-8(16)9(17)5-1-2-6(7(12)3-5)10(13,14)15/h1-3,8-9,16-17H,4H2.
What are the key properties of 3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol?
3-bromo-1-[3-fluoro-4-(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-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171860512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).