2-tert-butyl-4,4-difluorooxane

C9H16F2O — CID 168743168

IUPAC2-tert-butyl-4,4-difluorooxane
SMILESCC(C)(C)C1CC(F)(F)CCO1
InChIInChI=1S/C9H16F2O/c1-8(2,3)7-6-9(10,11)4-5-12-7/h7H,4-6H2,1-3H3
InChIKeyDBMVRCFKPKJUMY-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.85
Rot. Bonds

About 2-tert-butyl-4,4-difluorooxane

2-tert-butyl-4,4-difluorooxane (PubChem CID 168743168) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 2-tert-butyl-4,4-difluorooxane.

Molecular Properties

Compound Name2-tert-butyl-4,4-difluorooxane
PubChem CID168743168
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name2-tert-butyl-4,4-difluorooxane
SMILESCC(C)(C)C1CC(F)(F)CCO1
InChIInChI=1S/C9H16F2O/c1-8(2,3)7-6-9(10,11)4-5-12-7/h7H,4-6H2,1-3H3
InChIKeyDBMVRCFKPKJUMY-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyl-4,4-difluorooxane with MolForge

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

Launch Full Analysis

Related Compounds

2-Tert-butyloxane
CID 21482440
(2R,6S)-4-fluoro-2,6-di(propan-2-yl)oxane
CID 14492060
(2R,4S)-4-fluoro-2-propan-2-yloxane
CID 154718108
(2S,5R)-2-tert-butyl-5-methyloxane
CID 90348358
(2R,4S)-2-tert-butyl-4-methyloxane
CID 132040256
2-[1,3-Difluoro-2-(fluoromethyl)propan-2-yl]-3-pentyloxirane
CID 18998992
2-[1,1,2,2,3,4,4,4-Octafluoro-3-(trifluoromethyl)butyl]oxane
CID 23443849
2,3,4,5-Tetrafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane
CID 54065018
7,7-Difluoro-2,2,8,8-tetramethyl-1-propan-2-yloxynonane
CID 58275561
2,2-Difluoro-6-methyl-1-propan-2-yloxyheptane
CID 58275563
2,2-Difluoro-8,8-dimethyl-1-propan-2-yloxynonane
CID 58275565
6,6-Difluoro-2,2,7-trimethyl-1-propan-2-yloxyoctane
CID 58275567

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4-difluorooxane?
The IUPAC name of 2-tert-butyl-4,4-difluorooxane (CID 168743168) is 2-tert-butyl-4,4-difluorooxane.
What is the SMILES notation for 2-tert-butyl-4,4-difluorooxane?
The canonical SMILES for 2-tert-butyl-4,4-difluorooxane is CC(C)(C)C1CC(F)(F)CCO1.
What is the InChIKey of 2-tert-butyl-4,4-difluorooxane?
The InChIKey is DBMVRCFKPKJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-8(2,3)7-6-9(10,11)4-5-12-7/h7H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-4,4-difluorooxane?
2-tert-butyl-4,4-difluorooxane has a molecular weight of 178.22 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-difluorooxane is sourced from PubChem (CID 168743168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).