3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one

C17H18FNO2 — CID 116612828

IUPAC3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
SMILESCOc1ccc(F)cc1C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C17H18FNO2/c1-11(12-3-6-14(19)7-4-12)9-16(20)15-10-13(18)5-8-17(15)21-2/h3-8,10-11H,9,19H2,1-2H3
InChIKeyOCAZQBBWBOYFGQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.79
Rot. Bonds5

About 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one

3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one (PubChem CID 116612828) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
PubChem CID116612828
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
SMILESCOc1ccc(F)cc1C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C17H18FNO2/c1-11(12-3-6-14(19)7-4-12)9-16(20)15-10-13(18)5-8-17(15)21-2/h3-8,10-11H,9,19H2,1-2H3
InChIKeyOCAZQBBWBOYFGQ-UHFFFAOYSA-N
XLogP3.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 116612864
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
2-(2,4-difluorophenyl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43224824
3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
CID 116612673
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 16611351
N-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-3-methylbutanamide
CID 94278155
N-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 94270193
1-(5-fluoro-2-methoxyphenyl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62334675
2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43412504
(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541598
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one (CID 116612828) is 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one is COc1ccc(F)cc1C(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one?
The InChIKey is OCAZQBBWBOYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11(12-3-6-14(19)7-4-12)9-16(20)15-10-13(18)5-8-17(15)21-2/h3-8,10-11H,9,19H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one?
3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one has a molecular weight of 287.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one is sourced from PubChem (CID 116612828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).