(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one

C8H11F3O — CID 86314818

IUPAC(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one
SMILESC[C@]1(C(F)(F)F)CCCCC1=O
InChIInChI=1S/C8H11F3O/c1-7(8(9,10)11)5-3-2-4-6(7)12/h2-5H2,1H3/t7-/m0/s1
InChIKeyXDXOUFPTPQNFFB-ZETCQYMHSA-N
MW180.17 g/mol
LogP2.70
Rot. Bonds

About (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one

(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one (PubChem CID 86314818) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one
PubChem CID86314818
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one
SMILESC[C@]1(C(F)(F)F)CCCCC1=O
InChIInChI=1S/C8H11F3O/c1-7(8(9,10)11)5-3-2-4-6(7)12/h2-5H2,1H3/t7-/m0/s1
InChIKeyXDXOUFPTPQNFFB-ZETCQYMHSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one (CID 86314818) is (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one is C[C@]1(C(F)(F)F)CCCCC1=O.
What is the InChIKey of (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one?
The InChIKey is XDXOUFPTPQNFFB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11F3O/c1-7(8(9,10)11)5-3-2-4-6(7)12/h2-5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one?
(2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one has a molecular weight of 180.17 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-(trifluoromethyl)cyclohexan-1-one is sourced from PubChem (CID 86314818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).