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

C16H11ClF3NO — CID 692591

IUPAC(E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO/c17-14-7-2-1-4-11(14)8-9-15(22)21-13-6-3-5-12(10-13)16(18,19)20/h1-10H,(H,21,22)/b9-8+
InChIKeyWVSMTCYOMULRCO-CMDGGOBGSA-N
MW325.72 g/mol
LogP5.01
Rot. Bonds3

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

(E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 692591) has the molecular formula C16H11ClF3NO and a molecular weight of 325.72 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID692591
Molecular FormulaC16H11ClF3NO
Molecular Weight325.72 g/mol
Exact Mass325.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3NO/c17-14-7-2-1-4-11(14)8-9-15(22)21-13-6-3-5-12(10-13)16(18,19)20/h1-10H,(H,21,22)/b9-8+
InChIKeyWVSMTCYOMULRCO-CMDGGOBGSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.72
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 692591) is (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WVSMTCYOMULRCO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H11ClF3NO/c17-14-7-2-1-4-11(14)8-9-15(22)21-13-6-3-5-12(10-13)16(18,19)20/h1-10H,(H,21,22)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 325.72 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 692591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).