2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one

C12H13F4NO2 — CID 107290956

IUPAC2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-19-5-4-10(17)11(18)7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6,10H,4-5,17H2,1H3
InChIKeyDSHBBHJVTVHPMD-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.39
Rot. Bonds5

About 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one

2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one (PubChem CID 107290956) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
PubChem CID107290956
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-19-5-4-10(17)11(18)7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6,10H,4-5,17H2,1H3
InChIKeyDSHBBHJVTVHPMD-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methoxypropan-1-one
CID 107291086
2-amino-1-(3-fluorophenyl)-4-methoxybutan-1-one
CID 116567366
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
CID 116567299
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
CID 175153761
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779
2-amino-1-(4-ethylphenyl)-4-methoxybutan-1-one
CID 116567442
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
2-amino-4-methoxy-1-quinolin-7-ylbutan-1-one
CID 116567245

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one (CID 107290956) is 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one is COCCC(N)C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one?
The InChIKey is DSHBBHJVTVHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-19-5-4-10(17)11(18)7-2-3-9(13)8(6-7)12(14,15)16/h2-3,6,10H,4-5,17H2,1H3.
What are the key properties of 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one?
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one has a molecular weight of 279.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one is sourced from PubChem (CID 107290956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).