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

C10H9Br2F3O2 — CID 171861129

IUPAC3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C10H9Br2F3O2/c11-4-8(16)9(17)6-2-1-5(3-7(6)12)10(13,14)15/h1-3,8-9,16-17H,4H2
InChIKeyZEWNJCGJTJMEHQ-UHFFFAOYSA-N
MW377.98 g/mol
LogP3.26
Rot. Bonds3

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

3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 171861129) has the molecular formula C10H9Br2F3O2 and a molecular weight of 377.98 g/mol. Its IUPAC name is 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID171861129
Molecular FormulaC10H9Br2F3O2
Molecular Weight377.98 g/mol
Exact Mass375.89
IUPAC Name3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C10H9Br2F3O2/c11-4-8(16)9(17)6-2-1-5(3-7(6)12)10(13,14)15/h1-3,8-9,16-17H,4H2
InChIKeyZEWNJCGJTJMEHQ-UHFFFAOYSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.98
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860504
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
2-bromo-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 169138139
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol (CID 171861129) is 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol is OC(CBr)C(O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is ZEWNJCGJTJMEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F3O2/c11-4-8(16)9(17)6-2-1-5(3-7(6)12)10(13,14)15/h1-3,8-9,16-17H,4H2.
What are the key properties of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol?
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 377.98 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171861129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).