(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one

C15H18F3NO — CID 102162222

IUPAC(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one
SMILESCCCCC/C(=C\C(=O)C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C15H18F3NO/c1-2-3-5-10-13(11-14(20)15(16,17)18)19-12-8-6-4-7-9-12/h4,6-9,11,19H,2-3,5,10H2,1H3/b13-11+
InChIKeyNCDSLUTYPXAXAV-ACCUITESSA-N
MW285.31 g/mol
LogP4.69
Rot. Bonds7

About (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one

(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one (PubChem CID 102162222) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one.

Molecular Properties

Compound Name(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one
PubChem CID102162222
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one
SMILESCCCCC/C(=C\C(=O)C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C15H18F3NO/c1-2-3-5-10-13(11-14(20)15(16,17)18)19-12-8-6-4-7-9-12/h4,6-9,11,19H,2-3,5,10H2,1H3/b13-11+
InChIKeyNCDSLUTYPXAXAV-ACCUITESSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

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5-oxo-N-phenylheptadecanamide
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N-phenyldocos-13-enamide
CID 54224492
4-(dodecanoylamino)-N-phenylbenzamide
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N-hydroxy-2-pentyl-N'-phenyloctanediamide
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3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361

Frequently Asked Questions

What is the IUPAC name of (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one?
The IUPAC name of (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one (CID 102162222) is (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one.
What is the SMILES notation for (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one?
The canonical SMILES for (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one is CCCCC/C(=C\C(=O)C(F)(F)F)Nc1ccccc1.
What is the InChIKey of (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one?
The InChIKey is NCDSLUTYPXAXAV-ACCUITESSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-2-3-5-10-13(11-14(20)15(16,17)18)19-12-8-6-4-7-9-12/h4,6-9,11,19H,2-3,5,10H2,1H3/b13-11+.
What are the key properties of (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one?
(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one has a molecular weight of 285.31 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-anilino-1,1,1-trifluoronon-3-en-2-one is sourced from PubChem (CID 102162222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).