(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C17H9Cl2F3N2O — CID 18289861

IUPAC(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3N2O/c18-12-6-5-10(14(19)8-12)7-11(9-23)16(25)24-15-4-2-1-3-13(15)17(20,21)22/h1-8H,(H,24,25)/b11-7+
InChIKeyLDXAHAQKPAQSSI-YRNVUSSQSA-N
MW385.17 g/mol
LogP5.56
Rot. Bonds3

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

(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18289861) has the molecular formula C17H9Cl2F3N2O and a molecular weight of 385.17 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID18289861
Molecular FormulaC17H9Cl2F3N2O
Molecular Weight385.17 g/mol
Exact Mass384.00
IUPAC Name(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3N2O/c18-12-6-5-10(14(19)8-12)7-11(9-23)16(25)24-15-4-2-1-3-13(15)17(20,21)22/h1-8H,(H,24,25)/b11-7+
InChIKeyLDXAHAQKPAQSSI-YRNVUSSQSA-N
XLogP5.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.17
LogP ≤ 55.56
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-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 46799380
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
(E)-2-cyano-3-(2-prop-2-enoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27103075
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 18289861) is (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LDXAHAQKPAQSSI-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O/c18-12-6-5-10(14(19)8-12)7-11(9-23)16(25)24-15-4-2-1-3-13(15)17(20,21)22/h1-8H,(H,24,25)/b11-7+.
What are the key properties of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 385.17 g/mol, XLogP of 5.56, 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-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18289861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).