(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide

C18H13ClF3N3O — CID 108822043

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H13ClF3N3O/c1-11-5-6-15(8-16(11)19)25-17(26)12(9-23)10-24-14-4-2-3-13(7-14)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-
InChIKeyFYGKVRKLWWDDEA-BENRWUELSA-N
MW379.77 g/mol
LogP5.13
Rot. Bonds4

About (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide (PubChem CID 108822043) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
PubChem CID108822043
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H13ClF3N3O/c1-11-5-6-15(8-16(11)19)25-17(26)12(9-23)10-24-14-4-2-3-13(7-14)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-
InChIKeyFYGKVRKLWWDDEA-BENRWUELSA-N
XLogP5.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.13
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)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
(Z)-2-cyano-3-[(3-methyl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826411
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126273595
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide (CID 108822043) is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide?
The InChIKey is FYGKVRKLWWDDEA-BENRWUELSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c1-11-5-6-15(8-16(11)19)25-17(26)12(9-23)10-24-14-4-2-3-13(7-14)18(20,21)22/h2-8,10,24H,1H3,(H,25,26)/b12-10-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide has a molecular weight of 379.77 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide is sourced from PubChem (CID 108822043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).