3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one

C13H16F3NO — CID 116592982

IUPAC3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCc1cccc(C)c1CC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-8-5-4-6-9(2)10(8)7-11(18)12(3,17)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyHPCKLCOGBYEXSI-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.69
Rot. Bonds3

About 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one

3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 116592982) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID116592982
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCc1cccc(C)c1CC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-8-5-4-6-9(2)10(8)7-11(18)12(3,17)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyHPCKLCOGBYEXSI-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592914
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
CID 157470382
3-amino-4,4,4-trifluoro-1-(3-hydroxyphenyl)-3-methylbutan-2-one
CID 116592903
3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116593146
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592989
2-amino-3-(2,6-dimethylphenyl)-2-methylpropanoic acid
CID 68716291
3-amino-1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593076
2-amino-3,3,3-trifluoro-N-(2-hydroxy-3-methylphenyl)-2-methylpropanamide
CID 79811044
1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599184
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 116608453
2-amino-3-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 123986153
3-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116560190

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one (CID 116592982) is 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one is Cc1cccc(C)c1CC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is HPCKLCOGBYEXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-8-5-4-6-9(2)10(8)7-11(18)12(3,17)13(14,15)16/h4-6H,7,17H2,1-3H3.
What are the key properties of 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one?
3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 259.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 116592982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).