2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride

C18H18FNO2 — CID 143238403

IUPAC2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride
SMILESO=C(F)C(=O)CCNc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C18H18FNO2/c19-18(22)17(21)12-13-20-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11,20H,6-7,12-13H2
InChIKeyIPZRNBSHKIULKB-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.34
Rot. Bonds8

About 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride

2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride (PubChem CID 143238403) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride.

Molecular Properties

Compound Name2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride
PubChem CID143238403
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride
SMILESO=C(F)C(=O)CCNc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C18H18FNO2/c19-18(22)17(21)12-13-20-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11,20H,6-7,12-13H2
InChIKeyIPZRNBSHKIULKB-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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BW284C51
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3-[(4-Acetylphenyl)amino]-1-phenyl-1-propanone
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N-(2-phenylethyl)-N'-[4-(propan-2-yl)phenyl]pentanediamide
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[5-[Dimethyl-(4-prop-2-enylphenyl)azaniumyl]-3-oxopentyl]-dimethyl-(4-prop-2-enylphenyl)azanium dibromide
CID 11957453
N-methyl-2-oxo-N'-(4-phenylphenyl)nonanediamide
CID 44340909
(E)-1-(4-fluorophenyl)-3-[4-(methylamino)phenyl]prop-2-en-1-one
CID 44482315
1-(4-ethylphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107639
(2R)-2-[(S)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948245
(E)-1,1,1-trifluoro-4-[4-[[4-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]phenyl]methyl]anilino]but-3-en-2-one
CID 2316086

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride?
The IUPAC name of 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride (CID 143238403) is 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride.
What is the SMILES notation for 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride?
The canonical SMILES for 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride is O=C(F)C(=O)CCNc1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride?
The InChIKey is IPZRNBSHKIULKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-18(22)17(21)12-13-20-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11,20H,6-7,12-13H2.
What are the key properties of 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride?
2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride has a molecular weight of 299.35 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[4-(2-phenylethyl)anilino]butanoyl fluoride is sourced from PubChem (CID 143238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).