3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one

C17H16FNO — CID 7313254

IUPAC3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one
SMILESC/C(CC(=O)c1ccccc1)=N\Cc1ccc(F)cc1
InChIInChI=1S/C17H16FNO/c1-13(11-17(20)15-5-3-2-4-6-15)19-12-14-7-9-16(18)10-8-14/h2-10H,11-12H2,1H3/b19-13+
InChIKeyQREGNBFJDJDHHF-CPNJWEJPSA-N
MW269.32 g/mol
LogP4.06
Rot. Bonds5

About 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one

3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one (PubChem CID 7313254) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one
PubChem CID7313254
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one
SMILESC/C(CC(=O)c1ccccc1)=N\Cc1ccc(F)cc1
InChIInChI=1S/C17H16FNO/c1-13(11-17(20)15-5-3-2-4-6-15)19-12-14-7-9-16(18)10-8-14/h2-10H,11-12H2,1H3/b19-13+
InChIKeyQREGNBFJDJDHHF-CPNJWEJPSA-N
XLogP4.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
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 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one (CID 7313254) is 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one is C/C(CC(=O)c1ccccc1)=N\Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one?
The InChIKey is QREGNBFJDJDHHF-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16FNO/c1-13(11-17(20)15-5-3-2-4-6-15)19-12-14-7-9-16(18)10-8-14/h2-10H,11-12H2,1H3/b19-13+.
What are the key properties of 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one?
3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one has a molecular weight of 269.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylimino]-1-phenylbutan-1-one is sourced from PubChem (CID 7313254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).