1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one

C13H21F3O — CID 115515912

IUPAC1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one
SMILESCC1(C)CCC(C(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3O/c1-12(2)8-5-10(6-9-12)11(17)4-3-7-13(14,15)16/h10H,3-9H2,1-2H3
InChIKeyHAIWOUJTBLLMFM-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.50
Rot. Bonds4

About 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one

1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one (PubChem CID 115515912) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one
PubChem CID115515912
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one
SMILESCC1(C)CCC(C(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3O/c1-12(2)8-5-10(6-9-12)11(17)4-3-7-13(14,15)16/h10H,3-9H2,1-2H3
InChIKeyHAIWOUJTBLLMFM-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-difluorocyclohexyl)-5,5,5-trifluoropentan-1-one
CID 105123310
3-cyclohexyl-1-(4,4-dimethylcyclohexyl)propan-1-one
CID 114191901
1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one
CID 105093364
1-(9-azabicyclo[3.3.1]nonan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950141
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-cyclopentyl-5,5-dimethylhexan-1-one
CID 59118963
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
CID 105084255
4,4-dimethyl-N-(5,5,5-trifluoropentyl)cyclohexan-1-amine
CID 115491425
1-cyclopropyl-4-fluorobutan-1-one
CID 80696866
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
1,8-di(cyclobutyl)octane-1,8-dione
CID 70972585
12,12,12-trifluorododecanoyl chloride
CID 19105159

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one (CID 115515912) is 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one is CC1(C)CCC(C(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is HAIWOUJTBLLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-12(2)8-5-10(6-9-12)11(17)4-3-7-13(14,15)16/h10H,3-9H2,1-2H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one?
1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 250.30 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 115515912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).