(E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C17H10F4N2O — CID 2478939

IUPAC(E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H10F4N2O/c18-14-7-3-4-8-15(14)23-16(24)12(10-22)9-11-5-1-2-6-13(11)17(19,20)21/h1-9H,(H,23,24)/b12-9+
InChIKeyBOTQXOFOQBYLDN-FMIVXFBMSA-N
MW334.27 g/mol
LogP4.39
Rot. Bonds3

About (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2478939) has the molecular formula C17H10F4N2O and a molecular weight of 334.27 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID2478939
Molecular FormulaC17H10F4N2O
Molecular Weight334.27 g/mol
Exact Mass334.07
IUPAC Name(E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H10F4N2O/c18-14-7-3-4-8-15(14)23-16(24)12(10-22)9-11-5-1-2-6-13(11)17(19,20)21/h1-9H,(H,23,24)/b12-9+
InChIKeyBOTQXOFOQBYLDN-FMIVXFBMSA-N
XLogP4.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 2478939) is (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1F.
What is the InChIKey of (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BOTQXOFOQBYLDN-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H10F4N2O/c18-14-7-3-4-8-15(14)23-16(24)12(10-22)9-11-5-1-2-6-13(11)17(19,20)21/h1-9H,(H,23,24)/b12-9+.
What are the key properties of (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 334.27 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2478939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).