(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide

C13H12F4N2O2 — CID 108932622

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

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

(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide (PubChem CID 108932622) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
PubChem CID108932622
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c14-10-4-1-9(2-5-10)3-6-11(20)18-7-8-19-12(21)13(15,16)17/h1-6H,7-8H2,(H,18,20)(H,19,21)/b6-3+
InChIKeyYAWWGBAIZHKAJP-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-[2-(cyclopropylamino)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 55100390
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60546571
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide (CID 108932622) is (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCNC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
The InChIKey is YAWWGBAIZHKAJP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c14-10-4-1-9(2-5-10)3-6-11(20)18-7-8-19-12(21)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-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]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-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 108932622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).