(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C19H16F3N3O — CID 108826228

IUPAC(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C19H16F3N3O/c1-12-6-7-17(13(2)8-12)24-11-14(10-23)18(26)25-16-5-3-4-15(9-16)19(20,21)22/h3-9,11,24H,1-2H3,(H,25,26)/b14-11-
InChIKeyFCNZYLSCVQFZHY-KAMYIIQDSA-N
MW359.35 g/mol
LogP4.78
Rot. Bonds4

About (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826228) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826228
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C19H16F3N3O/c1-12-6-7-17(13(2)8-12)24-11-14(10-23)18(26)25-16-5-3-4-15(9-16)19(20,21)22/h3-9,11,24H,1-2H3,(H,25,26)/b14-11-
InChIKeyFCNZYLSCVQFZHY-KAMYIIQDSA-N
XLogP4.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-2-cyano-3-[(3-methyl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826411
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826421
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826228) is (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FCNZYLSCVQFZHY-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-12-6-7-17(13(2)8-12)24-11-14(10-23)18(26)25-16-5-3-4-15(9-16)19(20,21)22/h3-9,11,24H,1-2H3,(H,25,26)/b14-11-.
What are the key properties of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 359.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).