4-(trifluoromethyl)oxane

C6H9F3O — CID 54105449

IUPAC4-(trifluoromethyl)oxane
SMILESFC(F)(F)C1CCOCC1
InChIInChI=1S/C6H9F3O/c7-6(8,9)5-1-3-10-4-2-5/h5H,1-4H2
InChIKeyNDKRRQFVWPITDT-UHFFFAOYSA-N
MW154.13 g/mol
LogP1.98
Rot. Bonds

About 4-(trifluoromethyl)oxane

4-(trifluoromethyl)oxane (PubChem CID 54105449) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is 4-(trifluoromethyl)oxane.

Molecular Properties

Compound Name4-(trifluoromethyl)oxane
PubChem CID54105449
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name4-(trifluoromethyl)oxane
SMILESFC(F)(F)C1CCOCC1
InChIInChI=1S/C6H9F3O/c7-6(8,9)5-1-3-10-4-2-5/h5H,1-4H2
InChIKeyNDKRRQFVWPITDT-UHFFFAOYSA-N
XLogP1.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(trifluoromethyl)oxane 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 4-(trifluoromethyl)oxane?
The IUPAC name of 4-(trifluoromethyl)oxane (CID 54105449) is 4-(trifluoromethyl)oxane.
What is the SMILES notation for 4-(trifluoromethyl)oxane?
The canonical SMILES for 4-(trifluoromethyl)oxane is FC(F)(F)C1CCOCC1.
What is the InChIKey of 4-(trifluoromethyl)oxane?
The InChIKey is NDKRRQFVWPITDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O/c7-6(8,9)5-1-3-10-4-2-5/h5H,1-4H2.
What are the key properties of 4-(trifluoromethyl)oxane?
4-(trifluoromethyl)oxane has a molecular weight of 154.13 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)oxane is sourced from PubChem (CID 54105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).