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

C12H10BrF3N2O — CID 90327805

IUPAC(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESC[C@H](CBr)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10BrF3N2O/c1-7(5-13)11(19)18-9-3-2-8(6-17)10(4-9)12(14,15)16/h2-4,7H,5H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyMIBXMHZCAPLLEA-SSDOTTSWSA-N
MW335.12 g/mol
LogP3.55
Rot. Bonds3

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

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 90327805) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID90327805
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESC[C@H](CBr)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10BrF3N2O/c1-7(5-13)11(19)18-9-3-2-8(6-17)10(4-9)12(14,15)16/h2-4,7H,5H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyMIBXMHZCAPLLEA-SSDOTTSWSA-N
XLogP3.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
CID 163632628
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 155549420
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216
N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
CID 56584076

Frequently Asked Questions

What is the IUPAC name of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 90327805) is (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is C[C@H](CBr)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is MIBXMHZCAPLLEA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-7(5-13)11(19)18-9-3-2-8(6-17)10(4-9)12(14,15)16/h2-4,7H,5H2,1H3,(H,18,19)/t7-/m1/s1.
What are the key properties of (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 335.12 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 90327805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).