(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C17H11ClF3N3O — CID 108826138

IUPAC(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O/c18-14-6-1-2-7-15(14)23-10-11(9-22)16(25)24-13-5-3-4-12(8-13)17(19,20)21/h1-8,10,23H,(H,24,25)/b11-10-
InChIKeyGIAFNUCBWBLWLR-KHPPLWFESA-N
MW365.74 g/mol
LogP4.82
Rot. Bonds4

About (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826138) has the molecular formula C17H11ClF3N3O and a molecular weight of 365.74 g/mol. Its IUPAC name is (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826138
Molecular FormulaC17H11ClF3N3O
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O/c18-14-6-1-2-7-15(14)23-10-11(9-22)16(25)24-13-5-3-4-12(8-13)17(19,20)21/h1-8,10,23H,(H,24,25)/b11-10-
InChIKeyGIAFNUCBWBLWLR-KHPPLWFESA-N
XLogP4.82
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 54.82
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-(2-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920704
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108824566
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826421
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-3-(2-bromoanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920712

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826138) is (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/Nc1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is GIAFNUCBWBLWLR-KHPPLWFESA-N. The full InChI is InChI=1S/C17H11ClF3N3O/c18-14-6-1-2-7-15(14)23-10-11(9-22)16(25)24-13-5-3-4-12(8-13)17(19,20)21/h1-8,10,23H,(H,24,25)/b11-10-.
What are the key properties of (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 365.74 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).