4,4,4-trifluoro-3-imino-1-phenylbutan-1-one

C10H8F3NO — CID 7325419

IUPAC4,4,4-trifluoro-3-imino-1-phenylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(14)6-8(15)7-4-2-1-3-5-7/h1-5,14H,6H2/b14-9-
InChIKeyKJXHLCAJUKTCTA-ZROIWOOFSA-N
MW215.17 g/mol
LogP2.84
Rot. Bonds3

About 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one

4,4,4-trifluoro-3-imino-1-phenylbutan-1-one (PubChem CID 7325419) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-imino-1-phenylbutan-1-one
PubChem CID7325419
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4,4,4-trifluoro-3-imino-1-phenylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)9(14)6-8(15)7-4-2-1-3-5-7/h1-5,14H,6H2/b14-9-
InChIKeyKJXHLCAJUKTCTA-ZROIWOOFSA-N
XLogP2.84
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one (CID 7325419) is 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one is [H]/N=C(/CC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one?
The InChIKey is KJXHLCAJUKTCTA-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)9(14)6-8(15)7-4-2-1-3-5-7/h1-5,14H,6H2/b14-9-.
What are the key properties of 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one?
4,4,4-trifluoro-3-imino-1-phenylbutan-1-one has a molecular weight of 215.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-imino-1-phenylbutan-1-one is sourced from PubChem (CID 7325419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).