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

C17H18FNO2 — CID 116603265

IUPAC4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CC(=O)CCc2cccc(N)c2)cc1F
InChIInChI=1S/C17H18FNO2/c1-21-17-8-6-13(11-16(17)18)10-15(20)7-5-12-3-2-4-14(19)9-12/h2-4,6,8-9,11H,5,7,10,19H2,1H3
InChIKeyKKFDQMKMKLGXSZ-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.16
Rot. Bonds6

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

4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one (PubChem CID 116603265) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one
PubChem CID116603265
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CC(=O)CCc2cccc(N)c2)cc1F
InChIInChI=1S/C17H18FNO2/c1-21-17-8-6-13(11-16(17)18)10-15(20)7-5-12-3-2-4-14(19)9-12/h2-4,6,8-9,11H,5,7,10,19H2,1H3
InChIKeyKKFDQMKMKLGXSZ-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.16
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

3-(3-aminophenyl)-N-(3-fluoro-4-methoxyphenyl)propanamide
CID 43381050
1-(3-fluoro-4-methoxyphenyl)pentan-3-one
CID 43175845
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
4-(3-aminophenyl)-1-(5-fluoro-2-methylphenyl)butan-2-one
CID 105376676
4-(3-aminophenyl)-1-(4-iodophenyl)butan-2-one
CID 116603437
1-(3-fluoro-4-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62620103
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
N-[(3-aminophenyl)methyl]-3-fluoro-4-methoxy-N-methylbenzamide
CID 62057932
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(2-bromophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62829143
3-(3-fluoro-4-methoxyphenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003498

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one?
The IUPAC name of 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one (CID 116603265) is 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one?
The canonical SMILES for 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one is COc1ccc(CC(=O)CCc2cccc(N)c2)cc1F.
What is the InChIKey of 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one?
The InChIKey is KKFDQMKMKLGXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-17-8-6-13(11-16(17)18)10-15(20)7-5-12-3-2-4-14(19)9-12/h2-4,6,8-9,11H,5,7,10,19H2,1H3.
What are the key properties of 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one?
4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one has a molecular weight of 287.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 116603265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).