4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol

C11H12BrF3O4 — CID 171892862

IUPAC4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESOc1ccc(OC(F)(F)F)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H12BrF3O4/c12-4-3-8(17)10(18)7-5-6(16)1-2-9(7)19-11(13,14)15/h1-2,5,8,10,16-18H,3-4H2
InChIKeyRPRKTHYIUDEJMO-UHFFFAOYSA-N
MW345.11 g/mol
LogP2.47
Rot. Bonds5

About 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol

4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol (PubChem CID 171892862) has the molecular formula C11H12BrF3O4 and a molecular weight of 345.11 g/mol. Its IUPAC name is 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
PubChem CID171892862
Molecular FormulaC11H12BrF3O4
Molecular Weight345.11 g/mol
Exact Mass343.99
IUPAC Name4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESOc1ccc(OC(F)(F)F)c(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H12BrF3O4/c12-4-3-8(17)10(18)7-5-6(16)1-2-9(7)19-11(13,14)15/h1-2,5,8,10,16-18H,3-4H2
InChIKeyRPRKTHYIUDEJMO-UHFFFAOYSA-N
XLogP2.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)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

S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
CID 171876737
S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822787
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl]carbamate
CID 170835026
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
2-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethanone
CID 170998245
ethane;3-methoxy-4-(trifluoromethoxy)phenol
CID 142516973
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
4-bromo-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892884
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol (CID 171892862) is 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol is Oc1ccc(OC(F)(F)F)c(C(O)C(O)CCBr)c1.
What is the InChIKey of 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol?
The InChIKey is RPRKTHYIUDEJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O4/c12-4-3-8(17)10(18)7-5-6(16)1-2-9(7)19-11(13,14)15/h1-2,5,8,10,16-18H,3-4H2.
What are the key properties of 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol?
4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol has a molecular weight of 345.11 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).