(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

C11H8BrF3N2O2 — CID 130368990

IUPAC(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)[C@H](O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/c12-4-9(18)10(19)17-7-2-1-6(5-16)8(3-7)11(13,14)15/h1-3,9,18H,4H2,(H,17,19)/t9-/m1/s1
InChIKeyQOJLPVPBIQESOJ-SECBINFHSA-N
MW337.10 g/mol
LogP2.27
Rot. Bonds3

About (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (PubChem CID 130368990) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
PubChem CID130368990
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Name(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)[C@H](O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/c12-4-9(18)10(19)17-7-2-1-6(5-16)8(3-7)11(13,14)15/h1-3,9,18H,4H2,(H,17,19)/t9-/m1/s1
InChIKeyQOJLPVPBIQESOJ-SECBINFHSA-N
XLogP2.27
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide 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

(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-2,3-dihydroindol-1-yl)-2-hydroxypropanamide
CID 145175280
3-(4-cyano-N-propylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 166750218
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoroindol-1-yl)-2-hydroxypropanamide
CID 145175327
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 167284258
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide
CID 145175272

Frequently Asked Questions

What is the IUPAC name of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (CID 130368990) is (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is N#Cc1ccc(NC(=O)[C@H](O)CBr)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The InChIKey is QOJLPVPBIQESOJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/c12-4-9(18)10(19)17-7-2-1-6(5-16)8(3-7)11(13,14)15/h1-3,9,18H,4H2,(H,17,19)/t9-/m1/s1.
What are the key properties of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide has a molecular weight of 337.10 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 130368990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).