2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one

C12H19F3O — CID 105119465

IUPAC2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCCC(C)C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O/c1-3-8(2)11(16)9-4-6-10(7-5-9)12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyGNORHEBECRBMIS-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.97
Rot. Bonds3

About 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one

2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (PubChem CID 105119465) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
PubChem CID105119465
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCCC(C)C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O/c1-3-8(2)11(16)9-4-6-10(7-5-9)12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyGNORHEBECRBMIS-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Menthone
CID 26447
(+)-Isomenthone
CID 70962
p-Menthan-3-one
CID 6986
Isomenthone, (+-)-
CID 6432469
2-sec-Butyl cyclohexanone
CID 61771
(+)-Menthone
CID 443159
4-Propylcyclohexanone
CID 142482
Cyclohexanone, 2-methyl-5-(1-methylethyl)-
CID 10362
Carvomenthone
CID 10997258
(2S,5S)-2-Methyl-5-(1-methylethyl)cyclohexanone
CID 6432474
Cyclohexanone, 2-propyl-
CID 7199
2-Isopropylcyclohexan-1-one
CID 70490

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The IUPAC name of 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (CID 105119465) is 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is CCC(C)C(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The InChIKey is GNORHEBECRBMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O/c1-3-8(2)11(16)9-4-6-10(7-5-9)12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one has a molecular weight of 236.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 105119465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).