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

C17H10F3N3O3 — CID 47005741

IUPAC(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)14-6-1-2-7-15(14)22-16(24)12(10-21)8-11-4-3-5-13(9-11)23(25)26/h1-9H,(H,22,24)/b12-8-
InChIKeyZXTNZLUMYDXZMW-WQLSENKSSA-N
MW361.28 g/mol
LogP4.16
Rot. Bonds4

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

(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 47005741) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID47005741
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)14-6-1-2-7-15(14)22-16(24)12(10-21)8-11-4-3-5-13(9-11)23(25)26/h1-9H,(H,22,24)/b12-8-
InChIKeyZXTNZLUMYDXZMW-WQLSENKSSA-N
XLogP4.16
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3134887
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108853627
(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128283
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55578568
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 47005741) is (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZXTNZLUMYDXZMW-WQLSENKSSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c18-17(19,20)14-6-1-2-7-15(14)22-16(24)12(10-21)8-11-4-3-5-13(9-11)23(25)26/h1-9H,(H,22,24)/b12-8-.
What are the key properties of (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 361.28 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 47005741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).