(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide

C16H11Cl2F3N2O — CID 110272456

IUPAC(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
SMILESO=C(/C=C(\Nc1cccc(Cl)c1)C(F)(F)F)Nc1cccc(Cl)c1
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-3-1-5-12(7-10)22-14(16(19,20)21)9-15(24)23-13-6-2-4-11(18)8-13/h1-9,22H,(H,23,24)/b14-9-
InChIKeyXIGMJSSDIPABFZ-ZROIWOOFSA-N
MW375.18 g/mol
LogP5.49
Rot. Bonds4

About (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide

(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide (PubChem CID 110272456) has the molecular formula C16H11Cl2F3N2O and a molecular weight of 375.18 g/mol. Its IUPAC name is (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
PubChem CID110272456
Molecular FormulaC16H11Cl2F3N2O
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide
SMILESO=C(/C=C(\Nc1cccc(Cl)c1)C(F)(F)F)Nc1cccc(Cl)c1
InChIInChI=1S/C16H11Cl2F3N2O/c17-10-3-1-5-12(7-10)22-14(16(19,20)21)9-15(24)23-13-6-2-4-11(18)8-13/h1-9,22H,(H,23,24)/b14-9-
InChIKeyXIGMJSSDIPABFZ-ZROIWOOFSA-N
XLogP5.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.18
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
CID 54727747
(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
CID 169488723
N-(3-chlorophenyl)-2,2-difluoro-3-iodopropanamide
CID 14154828
N-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
CID 141336547
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
(E)-3,5-diamino-N-(3-chlorophenyl)-4,5-diiminopent-2-enamide
CID 142932815
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923
(2S)-N-(3-chlorophenyl)-2-(trifluoromethyl)oxirane-2-carboxamide
CID 151044125
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide
CID 3326093
methyl N-(3-chlorophenyl)carbamate
CID 16529

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide?
The IUPAC name of (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide (CID 110272456) is (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide is O=C(/C=C(\Nc1cccc(Cl)c1)C(F)(F)F)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide?
The InChIKey is XIGMJSSDIPABFZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O/c17-10-3-1-5-12(7-10)22-14(16(19,20)21)9-15(24)23-13-6-2-4-11(18)8-13/h1-9,22H,(H,23,24)/b14-9-.
What are the key properties of (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide?
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide has a molecular weight of 375.18 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 110272456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).