(1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol

C14H12BrF2NO — CID 89136634

IUPAC(1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol
SMILESC[C@H](c1cc(Br)ncc1F)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C14H12BrF2NO/c1-8(11-6-13(15)18-7-12(11)17)14(19)9-2-4-10(16)5-3-9/h2-8,14,19H,1H3/t8-,14+/m1/s1
InChIKeyXLRCCNHMQLLOAX-CLAHSXSESA-N
MW328.16 g/mol
LogP3.96
Rot. Bonds3

About (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol

(1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol (PubChem CID 89136634) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol
PubChem CID89136634
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol
SMILESC[C@H](c1cc(Br)ncc1F)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C14H12BrF2NO/c1-8(11-6-13(15)18-7-12(11)17)14(19)9-2-4-10(16)5-3-9/h2-8,14,19H,1H3/t8-,14+/m1/s1
InChIKeyXLRCCNHMQLLOAX-CLAHSXSESA-N
XLogP3.96
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol 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,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol (CID 89136634) is (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol is C[C@H](c1cc(Br)ncc1F)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol?
The InChIKey is XLRCCNHMQLLOAX-CLAHSXSESA-N. The full InChI is InChI=1S/C14H12BrF2NO/c1-8(11-6-13(15)18-7-12(11)17)14(19)9-2-4-10(16)5-3-9/h2-8,14,19H,1H3/t8-,14+/m1/s1.
What are the key properties of (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol?
(1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol has a molecular weight of 328.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(2-bromo-5-fluoro-4-pyridinyl)-1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 89136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).