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

C17H9Cl3F3N3O — CID 108828832

IUPAC(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H9Cl3F3N3O/c18-10-1-4-15(14(20)5-10)26-16(27)9(7-24)8-25-11-2-3-13(19)12(6-11)17(21,22)23/h1-6,8,25H,(H,26,27)/b9-8-
InChIKeyJONBVSDUUIEYER-HJWRWDBZSA-N
MW434.63 g/mol
LogP6.12
Rot. Bonds4

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

(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 108828832) has the molecular formula C17H9Cl3F3N3O and a molecular weight of 434.63 g/mol. Its IUPAC name is (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID108828832
Molecular FormulaC17H9Cl3F3N3O
Molecular Weight434.63 g/mol
Exact Mass432.98
IUPAC Name(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H9Cl3F3N3O/c18-10-1-4-15(14(20)5-10)26-16(27)9(7-24)8-25-11-2-3-13(19)12(6-11)17(21,22)23/h1-6,8,25H,(H,26,27)/b9-8-
InChIKeyJONBVSDUUIEYER-HJWRWDBZSA-N
XLogP6.12
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 56.12
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)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(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-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(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
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
CID 5208256
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-cyclopentylprop-2-enamide
CID 108835512
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108829065

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide (CID 108828832) is (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is JONBVSDUUIEYER-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H9Cl3F3N3O/c18-10-1-4-15(14(20)5-10)26-16(27)9(7-24)8-25-11-2-3-13(19)12(6-11)17(21,22)23/h1-6,8,25H,(H,26,27)/b9-8-.
What are the key properties of (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide?
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 434.63 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108828832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).