(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol

C8H7BrClFO — CID 83001730

IUPAC(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol
SMILESO[C@H](CBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7BrClFO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3,8,12H,4H2/t8-/m1/s1
InChIKeyVIVKWUXUGQKPES-MRVPVSSYSA-N
MW253.50 g/mol
LogP2.91
Rot. Bonds2

About (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol

(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol (PubChem CID 83001730) has the molecular formula C8H7BrClFO and a molecular weight of 253.50 g/mol. Its IUPAC name is (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol
PubChem CID83001730
Molecular FormulaC8H7BrClFO
Molecular Weight253.50 g/mol
Exact Mass251.94
IUPAC Name(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol
SMILESO[C@H](CBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7BrClFO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3,8,12H,4H2/t8-/m1/s1
InChIKeyVIVKWUXUGQKPES-MRVPVSSYSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol 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

(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
CID 114795328
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
1-(3-chloro-4-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 63414664
1-(3-chloro-4-fluorophenyl)nonan-1-ol
CID 63414052
1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethanol
CID 81160048
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
(1R)-2-bromo-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 83001570
(3-bromo-4-fluorophenyl)-(3-chloro-4-fluorophenyl)methanol
CID 82879548
1-(3-chloro-4-fluorophenyl)-2-thiophen-3-ylethanol
CID 63094329
2-(3-chloro-4-fluoroanilino)-1-(3,4-difluorophenyl)ethanol
CID 83108562
1-(3-chloro-4-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanol
CID 66148550

Frequently Asked Questions

What is the IUPAC name of (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol?
The IUPAC name of (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol (CID 83001730) is (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol?
The canonical SMILES for (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol is O[C@H](CBr)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol?
The InChIKey is VIVKWUXUGQKPES-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H7BrClFO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3,8,12H,4H2/t8-/m1/s1.
What are the key properties of (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol?
(1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol has a molecular weight of 253.50 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-bromo-1-(3-chloro-4-fluorophenyl)ethanol is sourced from PubChem (CID 83001730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).