2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one

C11H17F3O2 — CID 123421370

IUPAC2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one
SMILESCC(C)CC(C1CC(=O)CCO1)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-7(2)5-9(11(12,13)14)10-6-8(15)3-4-16-10/h7,9-10H,3-6H2,1-2H3
InChIKeyGMTUAMMNYGRCNZ-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.96
Rot. Bonds3

About 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one

2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one (PubChem CID 123421370) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one
PubChem CID123421370
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one
SMILESCC(C)CC(C1CC(=O)CCO1)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-7(2)5-9(11(12,13)14)10-6-8(15)3-4-16-10/h7,9-10H,3-6H2,1-2H3
InChIKeyGMTUAMMNYGRCNZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one?
The IUPAC name of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one (CID 123421370) is 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one.
What is the SMILES notation for 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one?
The canonical SMILES for 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one is CC(C)CC(C1CC(=O)CCO1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one?
The InChIKey is GMTUAMMNYGRCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-7(2)5-9(11(12,13)14)10-6-8(15)3-4-16-10/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one?
2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one has a molecular weight of 238.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-4-methylpentan-2-yl)oxan-4-one is sourced from PubChem (CID 123421370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).