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

C17H10BrClF3N3O — CID 108815960

IUPAC(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)cc1C(F)(F)F)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H10BrClF3N3O/c18-11-1-4-13(5-2-11)25-16(26)10(8-23)9-24-15-6-3-12(19)7-14(15)17(20,21)22/h1-7,9,24H,(H,25,26)/b10-9-
InChIKeyXUOCLRZUTHCYIX-KTKRTIGZSA-N
MW444.64 g/mol
LogP5.58
Rot. Bonds4

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

(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (PubChem CID 108815960) has the molecular formula C17H10BrClF3N3O and a molecular weight of 444.64 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
PubChem CID108815960
Molecular FormulaC17H10BrClF3N3O
Molecular Weight444.64 g/mol
Exact Mass442.96
IUPAC Name(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)cc1C(F)(F)F)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H10BrClF3N3O/c18-11-1-4-13(5-2-11)25-16(26)10(8-23)9-24-15-6-3-12(19)7-14(15)17(20,21)22/h1-7,9,24H,(H,25,26)/b10-9-
InChIKeyXUOCLRZUTHCYIX-KTKRTIGZSA-N
XLogP5.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.58
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'}

Analyze (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850545
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862795
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
CID 108815962
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide (CID 108815960) is (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccc(Cl)cc1C(F)(F)F)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
The InChIKey is XUOCLRZUTHCYIX-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H10BrClF3N3O/c18-11-1-4-13(5-2-11)25-16(26)10(8-23)9-24-15-6-3-12(19)7-14(15)17(20,21)22/h1-7,9,24H,(H,25,26)/b10-9-.
What are the key properties of (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide?
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide has a molecular weight of 444.64 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108815960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).