2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one

C12H14F3NO3 — CID 116811573

IUPAC2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCOc1cccc(OC)c1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-11(16,12(13,14)15)10(17)9-7(18-2)5-4-6-8(9)19-3/h4-6H,16H2,1-3H3
InChIKeyVUVYLDNGRKACHP-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.17
Rot. Bonds4

About 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one

2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 116811573) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID116811573
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCOc1cccc(OC)c1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-11(16,12(13,14)15)10(17)9-7(18-2)5-4-6-8(9)19-3/h4-6H,16H2,1-3H3
InChIKeyVUVYLDNGRKACHP-UHFFFAOYSA-N
XLogP2.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
1-(2-chloro-6-methoxyphenyl)-2,2-difluoropropan-1-one
CID 131187635
2-amino-3,3,3-trifluoro-2-methyl-1-(2-propoxyphenyl)propan-1-one
CID 116592907
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
1-[2-(2-aminoethyl)-6-methoxyphenyl]-2,2,2-trifluoroethanone
CID 140595900
2-amino-3,3,3-trifluoro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropanamide
CID 79792524
2-amino-3,3,3-trifluoro-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 116592956
2-amino-3,3,3-trifluoro-2-methyl-1-thiophen-2-ylpropan-1-one
CID 116593132
N-(2-amino-2-methylpropyl)-2-fluoro-6-methoxybenzamide
CID 81483225
ethyl 2-fluoro-2-(3-methoxy-2-methylphenyl)propanoate
CID 171559871
1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 82807864

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one (CID 116811573) is 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one is COc1cccc(OC)c1C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is VUVYLDNGRKACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(16,12(13,14)15)10(17)9-7(18-2)5-4-6-8(9)19-3/h4-6H,16H2,1-3H3.
What are the key properties of 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one?
2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 277.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 116811573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).