N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide

C18H18FNO2 — CID 169493627

IUPACN-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide
SMILESCCC(C/[N+]([O-])=C/c1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18FNO2/c1-2-15(18(21)16-6-4-3-5-7-16)13-20(22)12-14-8-10-17(19)11-9-14/h3-12,15H,2,13H2,1H3/b20-12-
InChIKeySLVLLPZXDYEUHV-NDENLUEZSA-N
MW299.35 g/mol
LogP3.66
Rot. Bonds6

About N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide

N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide (PubChem CID 169493627) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide.

Molecular Properties

Compound NameN-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide
PubChem CID169493627
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC NameN-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide
SMILESCCC(C/[N+]([O-])=C/c1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18FNO2/c1-2-15(18(21)16-6-4-3-5-7-16)13-20(22)12-14-8-10-17(19)11-9-14/h3-12,15H,2,13H2,1H3/b20-12-
InChIKeySLVLLPZXDYEUHV-NDENLUEZSA-N
XLogP3.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-oxo-1-phenylpropan-2-yl)-1-phenylmethanimine oxide
CID 135050849
1-(4-fluorophenyl)-2-nitrobutan-1-one
CID 11665643
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
1-(4-fluorophenyl)-2-(methylaminomethyl)butan-1-one
CID 116923852
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
benzoic acid;4-fluorobenzaldehyde
CID 159074063
4-benzoyl-2-ethylheptanedioic acid
CID 175038152
N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
CID 98535720
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide?
The IUPAC name of N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide (CID 169493627) is N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide.
What is the SMILES notation for N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide?
The canonical SMILES for N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide is CCC(C/[N+]([O-])=C/c1ccc(F)cc1)C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide?
The InChIKey is SLVLLPZXDYEUHV-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-2-15(18(21)16-6-4-3-5-7-16)13-20(22)12-14-8-10-17(19)11-9-14/h3-12,15H,2,13H2,1H3/b20-12-.
What are the key properties of N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide?
N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide has a molecular weight of 299.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylbutyl)-1-(4-fluorophenyl)methanimine oxide is sourced from PubChem (CID 169493627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).