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

C10H10BrF3O2 — CID 171860229

IUPAC3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10BrF3O2/c11-5-8(15)9(16)6-2-1-3-7(4-6)10(12,13)14/h1-4,8-9,15-16H,5H2
InChIKeyRSFSXPPFRWATOX-UHFFFAOYSA-N
MW299.09 g/mol
LogP2.49
Rot. Bonds3

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

3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 171860229) has the molecular formula C10H10BrF3O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID171860229
Molecular FormulaC10H10BrF3O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Name3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10BrF3O2/c11-5-8(15)9(16)6-2-1-3-7(4-6)10(12,13)14/h1-4,8-9,15-16H,5H2
InChIKeyRSFSXPPFRWATOX-UHFFFAOYSA-N
XLogP2.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 52.49
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-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethyl)benzene
CID 10589008
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CID 30514
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
2-amino-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 62720952
2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511327
(3,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 107978303

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol (CID 171860229) is 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol is OC(CBr)C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is RSFSXPPFRWATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2/c11-5-8(15)9(16)6-2-1-3-7(4-6)10(12,13)14/h1-4,8-9,15-16H,5H2.
What are the key properties of 3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol?
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 299.09 g/mol, XLogP of 2.49, 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-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171860229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).