(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide

C12H9F3N2O2 — CID 155903757

IUPAC(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)/t10-/m1/s1
InChIKeyNABQBYDEMLGCEO-SNVBAGLBSA-N
MW270.21 g/mol
LogP2.37
Rot. Bonds3

About (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide

(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 155903757) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID155903757
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)/t10-/m1/s1
InChIKeyNABQBYDEMLGCEO-SNVBAGLBSA-N
XLogP2.37
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
CID 15181312
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
CID 54542858
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide (CID 155903757) is (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide is CC(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is NABQBYDEMLGCEO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)/t10-/m1/s1.
What are the key properties of (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 270.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 155903757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).