1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one

C12H20F3NO — CID 138525042

IUPAC1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one
SMILESCC(C)C(=O)C(N)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-7(2)11(17)10(16)8-5-3-4-6-9(8)12(13,14)15/h7-10H,3-6,16H2,1-2H3
InChIKeyMUEXMVRDYHDGNY-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.91
Rot. Bonds3

About 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one

1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one (PubChem CID 138525042) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one
PubChem CID138525042
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one
SMILESCC(C)C(=O)C(N)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-7(2)11(17)10(16)8-5-3-4-6-9(8)12(13,14)15/h7-10H,3-6,16H2,1-2H3
InChIKeyMUEXMVRDYHDGNY-UHFFFAOYSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-4,4-difluoro-2-methyltridecan-5-one
CID 11615909
2-Amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-one
CID 19351555
2-Amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-dione
CID 21660229
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-dione
CID 53828519
2-Amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
CID 56973811
(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one
CID 56988466
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
CID 57500982
(1S)-1-(4,4-difluorocyclohexyl)-1-(methylamino)propan-2-one
CID 59115403
(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one
CID 59115482
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-one
CID 88080411
6-Amino-1,1,1-trifluoro-3-methylnonan-2-one
CID 88586887
4-Amino-3-(difluoromethyl)-6,8,8-trimethyl-6-(2-methylbutan-2-yl)decan-5-one
CID 89300748

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one?
The IUPAC name of 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one (CID 138525042) is 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one.
What is the SMILES notation for 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one?
The canonical SMILES for 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one is CC(C)C(=O)C(N)C1CCCCC1C(F)(F)F.
What is the InChIKey of 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one?
The InChIKey is MUEXMVRDYHDGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-7(2)11(17)10(16)8-5-3-4-6-9(8)12(13,14)15/h7-10H,3-6,16H2,1-2H3.
What are the key properties of 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one?
1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyl-1-[2-(trifluoromethyl)cyclohexyl]butan-2-one is sourced from PubChem (CID 138525042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).