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

C17H13F4NO — CID 26241538

IUPAC(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F4NO/c18-15-7-2-1-5-13(15)8-9-16(23)22-11-12-4-3-6-14(10-12)17(19,20)21/h1-10H,11H2,(H,22,23)/b9-8+
InChIKeyJITMCJODFWWHGG-CMDGGOBGSA-N
MW323.29 g/mol
LogP4.17
Rot. Bonds4

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

(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 26241538) has the molecular formula C17H13F4NO and a molecular weight of 323.29 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID26241538
Molecular FormulaC17H13F4NO
Molecular Weight323.29 g/mol
Exact Mass323.09
IUPAC Name(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F4NO/c18-15-7-2-1-5-13(15)8-9-16(23)22-11-12-4-3-6-14(10-12)17(19,20)21/h1-10H,11H2,(H,22,23)/b9-8+
InChIKeyJITMCJODFWWHGG-CMDGGOBGSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 54.17
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-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 26241538) is (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1F)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is JITMCJODFWWHGG-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13F4NO/c18-15-7-2-1-5-13(15)8-9-16(23)22-11-12-4-3-6-14(10-12)17(19,20)21/h1-10H,11H2,(H,22,23)/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 323.29 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 26241538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).