2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide

C14H11F3N2O2 — CID 15411780

IUPAC2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C1CC1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
InChIKeyIHKAHKDEGXLVIY-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.76
Rot. Bonds4

About 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide

2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 15411780) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID15411780
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C1CC1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21)
InChIKeyIHKAHKDEGXLVIY-UHFFFAOYSA-N
XLogP2.76
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide (CID 15411780) is 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide is N#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)C1CC1.
What is the InChIKey of 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IHKAHKDEGXLVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)9-3-5-10(6-4-9)19-13(21)11(7-18)12(20)8-1-2-8/h3-6,8,11H,1-2H2,(H,19,21).
What are the key properties of 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide?
2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 296.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-cyclopropyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 15411780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).