3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one

C17H22F3NO — CID 86185445

IUPAC3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one
SMILESCCCCCCCC/N=C(/C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-2-3-4-5-6-10-13-21-16(17(18,19)20)15(22)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3/b21-16-
InChIKeyZOVAGYLPILSUDE-PGMHBOJBSA-N
MW313.36 g/mol
LogP5.23
Rot. Bonds9

About 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one

3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one (PubChem CID 86185445) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one
PubChem CID86185445
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one
SMILESCCCCCCCC/N=C(/C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-2-3-4-5-6-10-13-21-16(17(18,19)20)15(22)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3/b21-16-
InChIKeyZOVAGYLPILSUDE-PGMHBOJBSA-N
XLogP5.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one (CID 86185445) is 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one is CCCCCCCC/N=C(/C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one?
The InChIKey is ZOVAGYLPILSUDE-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-2-3-4-5-6-10-13-21-16(17(18,19)20)15(22)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3/b21-16-.
What are the key properties of 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one?
3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one has a molecular weight of 313.36 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-octylimino-1-phenylpropan-1-one is sourced from PubChem (CID 86185445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).