4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one

C10H15F3O2 — CID 115515606

IUPAC4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one
SMILESO=C1CCC(O)(CCCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3O2/c11-10(12,13)5-1-4-9(15)6-2-8(14)3-7-9/h15H,1-7H2
InChIKeyLHHLIABDDJTZGE-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.59
Rot. Bonds3

About 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one

4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one (PubChem CID 115515606) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one
PubChem CID115515606
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one
SMILESO=C1CCC(O)(CCCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3O2/c11-10(12,13)5-1-4-9(15)6-2-8(14)3-7-9/h15H,1-7H2
InChIKeyLHHLIABDDJTZGE-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one (CID 115515606) is 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one is O=C1CCC(O)(CCCC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one?
The InChIKey is LHHLIABDDJTZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c11-10(12,13)5-1-4-9(15)6-2-8(14)3-7-9/h15H,1-7H2.
What are the key properties of 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one?
4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one has a molecular weight of 224.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4,4,4-trifluorobutyl)cyclohexan-1-one is sourced from PubChem (CID 115515606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).