3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one

C14H20F6O2 — CID 88579292

IUPAC3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one
SMILESCCC(CC1CC(=O)CCC1C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-3-10(6-9-7-11(21)5-4-8(9)2)12(22,13(15,16)17)14(18,19)20/h8-10,22H,3-7H2,1-2H3
InChIKeyVAGTWAWAKMKWEF-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.26
Rot. Bonds4

About 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one

3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one (PubChem CID 88579292) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one
PubChem CID88579292
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one
SMILESCCC(CC1CC(=O)CCC1C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-3-10(6-9-7-11(21)5-4-8(9)2)12(22,13(15,16)17)14(18,19)20/h8-10,22H,3-7H2,1-2H3
InChIKeyVAGTWAWAKMKWEF-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one?
The IUPAC name of 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one (CID 88579292) is 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one is CCC(CC1CC(=O)CCC1C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one?
The InChIKey is VAGTWAWAKMKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O2/c1-3-10(6-9-7-11(21)5-4-8(9)2)12(22,13(15,16)17)14(18,19)20/h8-10,22H,3-7H2,1-2H3.
What are the key properties of 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one?
3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one has a molecular weight of 334.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 88579292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).