(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C17H9Cl2F3N2O — CID 6245733

IUPAC(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1c(Cl)cccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9Cl2F3N2O/c18-14-5-2-6-15(19)13(14)7-10(9-23)16(25)24-12-4-1-3-11(8-12)17(20,21)22/h1-8H,(H,24,25)/b10-7+
InChIKeyDPQNZJQKJXKORW-JXMROGBWSA-N
MW385.17 g/mol
LogP5.56
Rot. Bonds3

About (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 6245733) has the molecular formula C17H9Cl2F3N2O and a molecular weight of 385.17 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID6245733
Molecular FormulaC17H9Cl2F3N2O
Molecular Weight385.17 g/mol
Exact Mass384.00
IUPAC Name(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1c(Cl)cccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9Cl2F3N2O/c18-14-5-2-6-15(19)13(14)7-10(9-23)16(25)24-12-4-1-3-11(8-12)17(20,21)22/h1-8H,(H,24,25)/b10-7+
InChIKeyDPQNZJQKJXKORW-JXMROGBWSA-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-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 6245733) is (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1c(Cl)cccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DPQNZJQKJXKORW-JXMROGBWSA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O/c18-14-5-2-6-15(19)13(14)7-10(9-23)16(25)24-12-4-1-3-11(8-12)17(20,21)22/h1-8H,(H,24,25)/b10-7+.
What are the key properties of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(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-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6245733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).