trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

C15H18F3NO2 — CID 169100235

IUPACtrans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCN[C@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O
InChIInChI=1S/C15H18F3NO2/c1-13(21)8-3-9-14(19-2,12(13)20)10-4-6-11(7-5-10)15(16,17)18/h4-7,19,21H,3,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyFFMXKSKDUZLBQD-KBPBESRZSA-N
MW301.31 g/mol
LogP2.62
Rot. Bonds2

About trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 169100235) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID169100235
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametrans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCN[C@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O
InChIInChI=1S/C15H18F3NO2/c1-13(21)8-3-9-14(19-2,12(13)20)10-4-6-11(7-5-10)15(16,17)18/h4-7,19,21H,3,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyFFMXKSKDUZLBQD-KBPBESRZSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 169100235) is trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is CN[C@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O.
What is the InChIKey of trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is FFMXKSKDUZLBQD-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-13(21)8-3-9-14(19-2,12(13)20)10-4-6-11(7-5-10)15(16,17)18/h4-7,19,21H,3,8-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 301.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2-hydroxy-2-methyl-6-(methylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 169100235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).