3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one

C16H16FNO2 — CID 11372612

IUPAC3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C16H16FNO2/c1-20-15-4-2-3-12(16(15)18)7-10-14(19)11-5-8-13(17)9-6-11/h2-6,8-9H,7,10,18H2,1H3
InChIKeyQBZMRRSSQABPCJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.23
Rot. Bonds5

About 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one

3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one (PubChem CID 11372612) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one
PubChem CID11372612
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C16H16FNO2/c1-20-15-4-2-3-12(16(15)18)7-10-14(19)11-5-8-13(17)9-6-11/h2-6,8-9H,7,10,18H2,1H3
InChIKeyQBZMRRSSQABPCJ-UHFFFAOYSA-N
XLogP3.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.23
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-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
3-(2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24725798
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
1-(4-fluorophenyl)-3-(2-methoxyphenoxy)propan-1-one
CID 43793632
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
1-(4-fluorophenyl)-5-(3-methoxy-2-methylphenyl)pentane-1,3,4-trione
CID 160976408
3-(2,4-difluorophenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 53417201
3-(2,3-dichlorophenyl)-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 53417192
1-(3-fluoro-4-methoxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 91755550
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 13045747
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one (CID 11372612) is 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one is COc1cccc(CCC(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is QBZMRRSSQABPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-20-15-4-2-3-12(16(15)18)7-10-14(19)11-5-8-13(17)9-6-11/h2-6,8-9H,7,10,18H2,1H3.
What are the key properties of 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one?
3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 273.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methoxyphenyl)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 11372612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).