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

C18H12Cl2F3N3O — CID 108822131

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H12Cl2F3N3O/c1-10-2-3-13(7-16(10)20)26-17(27)11(8-24)9-25-12-4-5-15(19)14(6-12)18(21,22)23/h2-7,9,25H,1H3,(H,26,27)/b11-9-
InChIKeyLVVHLIKZQXCQRR-LUAWRHEFSA-N
MW414.21 g/mol
LogP5.78
Rot. Bonds4

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

(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (PubChem CID 108822131) has the molecular formula C18H12Cl2F3N3O and a molecular weight of 414.21 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
PubChem CID108822131
Molecular FormulaC18H12Cl2F3N3O
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H12Cl2F3N3O/c1-10-2-3-13(7-16(10)20)26-17(27)11(8-24)9-25-12-4-5-15(19)14(6-12)18(21,22)23/h2-7,9,25H,1H3,(H,26,27)/b11-9-
InChIKeyLVVHLIKZQXCQRR-LUAWRHEFSA-N
XLogP5.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.78
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)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855589
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (CID 108822131) is (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The InChIKey is LVVHLIKZQXCQRR-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O/c1-10-2-3-13(7-16(10)20)26-17(27)11(8-24)9-25-12-4-5-15(19)14(6-12)18(21,22)23/h2-7,9,25H,1H3,(H,26,27)/b11-9-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide has a molecular weight of 414.21 g/mol, XLogP of 5.78, 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)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108822131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).