3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one

C12H16FNO2 — CID 103397131

IUPAC3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)N)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-12(2,14)7-11(15)9-5-4-8(16-3)6-10(9)13/h4-6H,7,14H2,1-3H3
InChIKeyNGQCZXYWYPESJF-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.14
Rot. Bonds4

About 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one

3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 103397131) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
PubChem CID103397131
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)N)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-12(2,14)7-11(15)9-5-4-8(16-3)6-10(9)13/h4-6H,7,14H2,1-3H3
InChIKeyNGQCZXYWYPESJF-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluoro-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 55157298
1-(2-fluoro-4-methoxyphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024596
2-(dimethylamino)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 103694166
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
1-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethanone
CID 169303341
2-amino-1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 103397216
2-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327400
2-(3,5-difluorophenyl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 105405437
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
1-(2-fluoro-4-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 43561129
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
2-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 113235181

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one (CID 103397131) is 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one is COc1ccc(C(=O)CC(C)(C)N)c(F)c1.
What is the InChIKey of 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is NGQCZXYWYPESJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-12(2,14)7-11(15)9-5-4-8(16-3)6-10(9)13/h4-6H,7,14H2,1-3H3.
What are the key properties of 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one?
3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 225.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 103397131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).