3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane

C9H15F3O — CID 118301708

IUPAC3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane
SMILESCC(C)C(C1CCOC1)C(F)(F)F
InChIInChI=1S/C9H15F3O/c1-6(2)8(9(10,11)12)7-3-4-13-5-7/h6-8H,3-5H2,1-2H3
InChIKeyJBYAZBOCPLMVFT-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.86
Rot. Bonds2

About 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane

3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane (PubChem CID 118301708) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane.

Molecular Properties

Compound Name3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane
PubChem CID118301708
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane
SMILESCC(C)C(C1CCOC1)C(F)(F)F
InChIInChI=1S/C9H15F3O/c1-6(2)8(9(10,11)12)7-3-4-13-5-7/h6-8H,3-5H2,1-2H3
InChIKeyJBYAZBOCPLMVFT-UHFFFAOYSA-N
XLogP2.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane?
The IUPAC name of 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane (CID 118301708) is 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane.
What is the SMILES notation for 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane?
The canonical SMILES for 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane is CC(C)C(C1CCOC1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane?
The InChIKey is JBYAZBOCPLMVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O/c1-6(2)8(9(10,11)12)7-3-4-13-5-7/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane?
3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane has a molecular weight of 196.21 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoro-3-methylbutan-2-yl)oxolane is sourced from PubChem (CID 118301708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).