6-methyl-2-(trifluoromethyl)cycloheptan-1-one

C9H13F3O — CID 102394139

IUPAC6-methyl-2-(trifluoromethyl)cycloheptan-1-one
SMILESCC1CCCC(C(F)(F)F)C(=O)C1
InChIInChI=1S/C9H13F3O/c1-6-3-2-4-7(8(13)5-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyHZQAZSCZYPSJRB-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.94
Rot. Bonds

About 6-methyl-2-(trifluoromethyl)cycloheptan-1-one

6-methyl-2-(trifluoromethyl)cycloheptan-1-one (PubChem CID 102394139) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 6-methyl-2-(trifluoromethyl)cycloheptan-1-one.

Molecular Properties

Compound Name6-methyl-2-(trifluoromethyl)cycloheptan-1-one
PubChem CID102394139
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name6-methyl-2-(trifluoromethyl)cycloheptan-1-one
SMILESCC1CCCC(C(F)(F)F)C(=O)C1
InChIInChI=1S/C9H13F3O/c1-6-3-2-4-7(8(13)5-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyHZQAZSCZYPSJRB-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
(1R,4R,8S)-4-methylbicyclo[6.1.0]nonan-2-one
CID 10654411
2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
CID 15563355
2-(2-cyclopropylpropan-2-yl)-5-methylcyclohexan-1-one
CID 64765340
3-(113C)methylcyclohexan-1-one
CID 11708054
cis-(2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-one
CID 10537454
(3S)-3-(trifluoromethyl)oxan-2-one
CID 146165160
3-methylcycloheptan-1-one
CID 534955
cis-(2R,5R)-2-(2,4-dimethylpent-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11572009
20-hydroxy-3,18-dimethylcycloicos-10-en-1-one
CID 67314307
2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-one
CID 114934401
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(trifluoromethyl)cycloheptan-1-one?
The IUPAC name of 6-methyl-2-(trifluoromethyl)cycloheptan-1-one (CID 102394139) is 6-methyl-2-(trifluoromethyl)cycloheptan-1-one.
What is the SMILES notation for 6-methyl-2-(trifluoromethyl)cycloheptan-1-one?
The canonical SMILES for 6-methyl-2-(trifluoromethyl)cycloheptan-1-one is CC1CCCC(C(F)(F)F)C(=O)C1.
What is the InChIKey of 6-methyl-2-(trifluoromethyl)cycloheptan-1-one?
The InChIKey is HZQAZSCZYPSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-6-3-2-4-7(8(13)5-6)9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 6-methyl-2-(trifluoromethyl)cycloheptan-1-one?
6-methyl-2-(trifluoromethyl)cycloheptan-1-one has a molecular weight of 194.20 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(trifluoromethyl)cycloheptan-1-one is sourced from PubChem (CID 102394139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).