(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol

C8H4BrCl2F3O — CID 135348437

IUPAC(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol
SMILESO[C@@H](c1cc(Cl)c(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H4BrCl2F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7,15H/t7-/m0/s1
InChIKeyNLWJBBDGQGUUAN-ZETCQYMHSA-N
MW323.92 g/mol
LogP4.35
Rot. Bonds1

About (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol

(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol (PubChem CID 135348437) has the molecular formula C8H4BrCl2F3O and a molecular weight of 323.92 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol
PubChem CID135348437
Molecular FormulaC8H4BrCl2F3O
Molecular Weight323.92 g/mol
Exact Mass321.88
IUPAC Name(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol
SMILESO[C@@H](c1cc(Cl)c(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H4BrCl2F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7,15H/t7-/m0/s1
InChIKeyNLWJBBDGQGUUAN-ZETCQYMHSA-N
XLogP4.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol (CID 135348437) is (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol is O[C@@H](c1cc(Cl)c(Cl)c(Br)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol?
The InChIKey is NLWJBBDGQGUUAN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H4BrCl2F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2,7,15H/t7-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol?
(1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol has a molecular weight of 323.92 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4,5-dichlorophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 135348437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).