4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one

C11H17F3O2 — CID 103450752

IUPAC4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one
SMILESCC1CCC(O)(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O2/c1-8-2-5-10(16,6-3-8)9(15)4-7-11(12,13)14/h8,16H,2-7H2,1H3
InChIKeyIIJJUQIOQDWYDH-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.84
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one

4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one (PubChem CID 103450752) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one
PubChem CID103450752
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one
SMILESCC1CCC(O)(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O2/c1-8-2-5-10(16,6-3-8)9(15)4-7-11(12,13)14/h8,16H,2-7H2,1H3
InChIKeyIIJJUQIOQDWYDH-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one (CID 103450752) is 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one is CC1CCC(O)(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one?
The InChIKey is IIJJUQIOQDWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-8-2-5-10(16,6-3-8)9(15)4-7-11(12,13)14/h8,16H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one?
4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one has a molecular weight of 238.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-hydroxy-4-methylcyclohexyl)butan-1-one is sourced from PubChem (CID 103450752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).