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

C12H13F4NO — CID 107291094

IUPAC4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO/c1-7(6-17)4-11(18)8-2-3-10(13)9(5-8)12(14,15)16/h2-3,5,7H,4,6,17H2,1H3
InChIKeyYDRMEXQIHWSOIW-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.01
Rot. Bonds4

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

4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one (PubChem CID 107291094) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
PubChem CID107291094
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO/c1-7(6-17)4-11(18)8-2-3-10(13)9(5-8)12(14,15)16/h2-3,5,7H,4,6,17H2,1H3
InChIKeyYDRMEXQIHWSOIW-UHFFFAOYSA-N
XLogP3.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291093
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
CID 175153761
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methoxypropan-1-one
CID 107291086
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one (CID 107291094) is 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one is CC(CN)CC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one?
The InChIKey is YDRMEXQIHWSOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c1-7(6-17)4-11(18)8-2-3-10(13)9(5-8)12(14,15)16/h2-3,5,7H,4,6,17H2,1H3.
What are the key properties of 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one?
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one has a molecular weight of 263.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 107291094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).