2-tert-butyl-5,5-difluorooxane

C9H16F2O — CID 168743279

IUPAC2-tert-butyl-5,5-difluorooxane
SMILESCC(C)(C)C1CCC(F)(F)CO1
InChIInChI=1S/C9H16F2O/c1-8(2,3)7-4-5-9(10,11)6-12-7/h7H,4-6H2,1-3H3
InChIKeyNCBGWTMROQLOMF-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.85
Rot. Bonds

About 2-tert-butyl-5,5-difluorooxane

2-tert-butyl-5,5-difluorooxane (PubChem CID 168743279) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 2-tert-butyl-5,5-difluorooxane.

Molecular Properties

Compound Name2-tert-butyl-5,5-difluorooxane
PubChem CID168743279
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name2-tert-butyl-5,5-difluorooxane
SMILESCC(C)(C)C1CCC(F)(F)CO1
InChIInChI=1S/C9H16F2O/c1-8(2,3)7-4-5-9(10,11)6-12-7/h7H,4-6H2,1-3H3
InChIKeyNCBGWTMROQLOMF-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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5-difluorooxane?
The IUPAC name of 2-tert-butyl-5,5-difluorooxane (CID 168743279) is 2-tert-butyl-5,5-difluorooxane.
What is the SMILES notation for 2-tert-butyl-5,5-difluorooxane?
The canonical SMILES for 2-tert-butyl-5,5-difluorooxane is CC(C)(C)C1CCC(F)(F)CO1.
What is the InChIKey of 2-tert-butyl-5,5-difluorooxane?
The InChIKey is NCBGWTMROQLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-8(2,3)7-4-5-9(10,11)6-12-7/h7H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-5,5-difluorooxane?
2-tert-butyl-5,5-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-5,5-difluorooxane is sourced from PubChem (CID 168743279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).