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

C17H18F2N2O — CID 4532164

IUPAC2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCC1CCCCC1NC(=O)C(C#N)=Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)15(19)9-12/h6-9,11,16H,2-5H2,1H3,(H,21,22)
InChIKeyTWGXDQAGKIRLOW-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.57
Rot. Bonds3

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

2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 4532164) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
PubChem CID4532164
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCC1CCCCC1NC(=O)C(C#N)=Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)15(19)9-12/h6-9,11,16H,2-5H2,1H3,(H,21,22)
InChIKeyTWGXDQAGKIRLOW-UHFFFAOYSA-N
XLogP3.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.57
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

(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 5155500
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide (CID 4532164) is 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide is CC1CCCCC1NC(=O)C(C#N)=Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide?
The InChIKey is TWGXDQAGKIRLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)15(19)9-12/h6-9,11,16H,2-5H2,1H3,(H,21,22).
What are the key properties of 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide?
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 304.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 4532164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).