3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one

C15H22F6O2 — CID 89086548

IUPAC3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one
SMILESCCCC1CC(=O)CCC1CCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O2/c1-2-4-11-9-12(22)7-6-10(11)5-3-8-13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3
InChIKeyUKGDZXWDFDGWBV-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.80
Rot. Bonds6

About 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one

3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one (PubChem CID 89086548) has the molecular formula C15H22F6O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one
PubChem CID89086548
Molecular FormulaC15H22F6O2
Molecular Weight348.33 g/mol
Exact Mass348.15
IUPAC Name3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one
SMILESCCCC1CC(=O)CCC1CCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6O2/c1-2-4-11-9-12(22)7-6-10(11)5-3-8-13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3
InChIKeyUKGDZXWDFDGWBV-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one?
The IUPAC name of 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one (CID 89086548) is 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one.
What is the SMILES notation for 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one?
The canonical SMILES for 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one is CCCC1CC(=O)CCC1CCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one?
The InChIKey is UKGDZXWDFDGWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O2/c1-2-4-11-9-12(22)7-6-10(11)5-3-8-13(23,14(16,17)18)15(19,20)21/h10-11,23H,2-9H2,1H3.
What are the key properties of 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one?
3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one has a molecular weight of 348.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl]cyclohexan-1-one is sourced from PubChem (CID 89086548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).