(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide

C13H10F2N2O — CID 8865669

IUPAC(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(F)c(F)c1)C(=O)NC1CC1
InChIInChI=1S/C13H10F2N2O/c14-11-4-1-8(6-12(11)15)5-9(7-16)13(18)17-10-2-3-10/h1,4-6,10H,2-3H2,(H,17,18)/b9-5+
InChIKeyUFVVKSCGYGFHCP-WEVVVXLNSA-N
MW248.23 g/mol
LogP2.15
Rot. Bonds3

About (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide (PubChem CID 8865669) has the molecular formula C13H10F2N2O and a molecular weight of 248.23 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
PubChem CID8865669
Molecular FormulaC13H10F2N2O
Molecular Weight248.23 g/mol
Exact Mass248.08
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(F)c(F)c1)C(=O)NC1CC1
InChIInChI=1S/C13H10F2N2O/c14-11-4-1-8(6-12(11)15)5-9(7-16)13(18)17-10-2-3-10/h1,4-6,10H,2-3H2,(H,17,18)/b9-5+
InChIKeyUFVVKSCGYGFHCP-WEVVVXLNSA-N
XLogP2.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 171316212
3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
CID 57397719
(E)-2-cyano-N-[4-[[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5467485
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126828642
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide (CID 8865669) is (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(F)c(F)c1)C(=O)NC1CC1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide?
The InChIKey is UFVVKSCGYGFHCP-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H10F2N2O/c14-11-4-1-8(6-12(11)15)5-9(7-16)13(18)17-10-2-3-10/h1,4-6,10H,2-3H2,(H,17,18)/b9-5+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide has a molecular weight of 248.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 8865669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).