(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide

C13H12F2N2O — CID 75370058

IUPAC(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1cccc(F)c1F
InChIInChI=1S/C13H12F2N2O/c1-8(2)17-13(18)10(7-16)6-9-4-3-5-11(14)12(9)15/h3-6,8H,1-2H3,(H,17,18)/b10-6+
InChIKeyMJNVNEXOXRYGIV-UXBLZVDNSA-N
MW250.25 g/mol
LogP2.40
Rot. Bonds3

About (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide

(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 75370058) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID75370058
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1cccc(F)c1F
InChIInChI=1S/C13H12F2N2O/c1-8(2)17-13(18)10(7-16)6-9-4-3-5-11(14)12(9)15/h3-6,8H,1-2H3,(H,17,18)/b10-6+
InChIKeyMJNVNEXOXRYGIV-UXBLZVDNSA-N
XLogP2.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.40
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-N-(2,6-dichlorophenyl)-3-(2,3-difluorophenyl)prop-2-enamide
CID 72688956
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 78906091
2-cyano-N-propan-2-yl-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 76862557
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 124651830
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide (CID 75370058) is (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C/c1cccc(F)c1F.
What is the InChIKey of (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is MJNVNEXOXRYGIV-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-8(2)17-13(18)10(7-16)6-9-4-3-5-11(14)12(9)15/h3-6,8H,1-2H3,(H,17,18)/b10-6+.
What are the key properties of (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide?
(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 250.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 75370058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).