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

C17H12F2N2O — CID 8862623

IUPAC(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H12F2N2O/c1-11-3-2-4-14(7-11)21-17(22)13(10-20)8-12-5-6-15(18)16(19)9-12/h2-9H,1H3,(H,21,22)/b13-8+
InChIKeyKDAZFJAGYAEHEF-MDWZMJQESA-N
MW298.29 g/mol
LogP3.82
Rot. Bonds3

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

(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide (PubChem CID 8862623) has the molecular formula C17H12F2N2O and a molecular weight of 298.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
PubChem CID8862623
Molecular FormulaC17H12F2N2O
Molecular Weight298.29 g/mol
Exact Mass298.09
IUPAC Name(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H12F2N2O/c1-11-3-2-4-14(7-11)21-17(22)13(10-20)8-12-5-6-15(18)16(19)9-12/h2-9H,1H3,(H,21,22)/b13-8+
InChIKeyKDAZFJAGYAEHEF-MDWZMJQESA-N
XLogP3.82
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.82
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

(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 99868430
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
ethyl 4-[[(E)-2-cyano-3-(3,4-difluorophenyl)prop-2-enoyl]amino]benzoate
CID 27129880
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124624476
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide (CID 8862623) is (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)c(F)c2)c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is KDAZFJAGYAEHEF-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12F2N2O/c1-11-3-2-4-14(7-11)21-17(22)13(10-20)8-12-5-6-15(18)16(19)9-12/h2-9H,1H3,(H,21,22)/b13-8+.
What are the key properties of (E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 298.29 g/mol, XLogP of 3.82, 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-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 8862623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).