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

C13H12F4N2O2 — CID 108932618

IUPAC(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c14-10-3-1-2-9(8-10)4-5-11(20)18-6-7-19-12(21)13(15,16)17/h1-5,8H,6-7H2,(H,18,20)(H,19,21)/b5-4+
InChIKeyOSCFZFNAYJZQRA-SNAWJCMRSA-N
MW304.24 g/mol
LogP1.63
Rot. Bonds5

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

(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide (PubChem CID 108932618) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
PubChem CID108932618
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c14-10-3-1-2-9(8-10)4-5-11(20)18-6-7-19-12(21)13(15,16)17/h1-5,8H,6-7H2,(H,18,20)(H,19,21)/b5-4+
InChIKeyOSCFZFNAYJZQRA-SNAWJCMRSA-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-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440
(E)-3-(3-fluorophenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933927
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9022525
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580063

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide (CID 108932618) is (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCCNC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
The InChIKey is OSCFZFNAYJZQRA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c14-10-3-1-2-9(8-10)4-5-11(20)18-6-7-19-12(21)13(15,16)17/h1-5,8H,6-7H2,(H,18,20)(H,19,21)/b5-4+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide?
(E)-3-(3-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-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 108932618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).