6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one

C10H15F3O2 — CID 79952715

IUPAC6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one
SMILESO=C(CCC1CCCO1)CCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c11-10(12,13)6-5-8(14)3-4-9-2-1-7-15-9/h9H,1-7H2
InChIKeyZKNGIKBKUPVJAE-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.86
Rot. Bonds5

About 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one

6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one (PubChem CID 79952715) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one
PubChem CID79952715
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one
SMILESO=C(CCC1CCCO1)CCC(F)(F)F
InChIInChI=1S/C10H15F3O2/c11-10(12,13)6-5-8(14)3-4-9-2-1-7-15-9/h9H,1-7H2
InChIKeyZKNGIKBKUPVJAE-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one?
The IUPAC name of 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one (CID 79952715) is 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one is O=C(CCC1CCCO1)CCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one?
The InChIKey is ZKNGIKBKUPVJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c11-10(12,13)6-5-8(14)3-4-9-2-1-7-15-9/h9H,1-7H2.
What are the key properties of 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one?
6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one has a molecular weight of 224.22 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-(oxolan-2-yl)hexan-3-one is sourced from PubChem (CID 79952715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).