2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C17H17F3N2O — CID 4050122

IUPAC2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)14-6-4-5-12(10-14)9-13(11-21)16(23)22-15-7-2-1-3-8-15/h4-6,9-10,15H,1-3,7-8H2,(H,22,23)
InChIKeyNNHNADUMIZXULM-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.06
Rot. Bonds3

About 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 4050122) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID4050122
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)14-6-4-5-12(10-14)9-13(11-21)16(23)22-15-7-2-1-3-8-15/h4-6,9-10,15H,1-3,7-8H2,(H,22,23)
InChIKeyNNHNADUMIZXULM-UHFFFAOYSA-N
XLogP4.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.06
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

3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
CID 57397719
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
(Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 2271605
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-2-cyano-N-cycloheptyl-3-(furan-2-yl)prop-2-enamide
CID 840729
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(Z)-2-cyano-N-cyclohexyl-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108831343

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 4050122) is 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NNHNADUMIZXULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)14-6-4-5-12(10-14)9-13(11-21)16(23)22-15-7-2-1-3-8-15/h4-6,9-10,15H,1-3,7-8H2,(H,22,23).
What are the key properties of 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 322.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4050122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).