4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol

C11H12BrF3O3 — CID 171892595

IUPAC4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESOc1cc(C(F)(F)F)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H12BrF3O3/c12-4-3-8(16)10(18)7-2-1-6(5-9(7)17)11(13,14)15/h1-2,5,8,10,16-18H,3-4H2
InChIKeyAERPEHZLLMNHMD-UHFFFAOYSA-N
MW329.11 g/mol
LogP2.59
Rot. Bonds4

About 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol

4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171892595) has the molecular formula C11H12BrF3O3 and a molecular weight of 329.11 g/mol. Its IUPAC name is 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171892595
Molecular FormulaC11H12BrF3O3
Molecular Weight329.11 g/mol
Exact Mass327.99
IUPAC Name4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESOc1cc(C(F)(F)F)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H12BrF3O3/c12-4-3-8(16)10(18)7-2-1-6(5-9(7)17)11(13,14)15/h1-2,5,8,10,16-18H,3-4H2
InChIKeyAERPEHZLLMNHMD-UHFFFAOYSA-N
XLogP2.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-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

4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
3-amino-1-[2-hydroxy-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828607
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
ethane;2-propan-2-yl-5-(trifluoromethyl)phenol
CID 177136292
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171892862
2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171892595) is 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol is Oc1cc(C(F)(F)F)ccc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is AERPEHZLLMNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O3/c12-4-3-8(16)10(18)7-2-1-6(5-9(7)17)11(13,14)15/h1-2,5,8,10,16-18H,3-4H2.
What are the key properties of 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol?
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 329.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).