1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one

C12H19F3O — CID 79953893

IUPAC1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCC1CCC(C(=O)CCC(F)(F)F)CC1C
InChIInChI=1S/C12H19F3O/c1-8-3-4-10(7-9(8)2)11(16)5-6-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyDVFHDRBXONPEDF-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.97
Rot. Bonds3

About 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one

1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one (PubChem CID 79953893) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
PubChem CID79953893
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCC1CCC(C(=O)CCC(F)(F)F)CC1C
InChIInChI=1S/C12H19F3O/c1-8-3-4-10(7-9(8)2)11(16)5-6-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyDVFHDRBXONPEDF-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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one (CID 79953893) is 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one is CC1CCC(C(=O)CCC(F)(F)F)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is DVFHDRBXONPEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O/c1-8-3-4-10(7-9(8)2)11(16)5-6-12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one?
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-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 1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 79953893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).