(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide

C13H12F4N2O2 — CID 60546571

IUPAC(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c14-10-4-1-9(2-5-10)3-6-11(20)18-7-12(21)19-8-13(15,16)17/h1-6H,7-8H2,(H,18,20)(H,19,21)/b6-3+
InChIKeyPGMHVJRMCMZIDS-ZZXKWVIFSA-N
MW304.24 g/mol
LogP1.63
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide (PubChem CID 60546571) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
PubChem CID60546571
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c14-10-4-1-9(2-5-10)3-6-11(20)18-7-12(21)19-8-13(15,16)17/h1-6H,7-8H2,(H,18,20)(H,19,21)/b6-3+
InChIKeyPGMHVJRMCMZIDS-ZZXKWVIFSA-N
XLogP1.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387528
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide (CID 60546571) is (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCC(=O)NCC(F)(F)F.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
The InChIKey is PGMHVJRMCMZIDS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c14-10-4-1-9(2-5-10)3-6-11(20)18-7-12(21)19-8-13(15,16)17/h1-6H,7-8H2,(H,18,20)(H,19,21)/b6-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide has a molecular weight of 304.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 60546571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).