3-tert-butyl-2,2-difluorooxirane

C6H10F2O — CID 122695105

IUPAC3-tert-butyl-2,2-difluorooxirane
SMILESCC(C)(C)C1OC1(F)F
InChIInChI=1S/C6H10F2O/c1-5(2,3)4-6(7,8)9-4/h4H,1-3H3
InChIKeyOLTRKTXYGFWGNI-UHFFFAOYSA-N
MW136.14 g/mol
LogP2.02
Rot. Bonds

About 3-tert-butyl-2,2-difluorooxirane

3-tert-butyl-2,2-difluorooxirane (PubChem CID 122695105) has the molecular formula C6H10F2O and a molecular weight of 136.14 g/mol. Its IUPAC name is 3-tert-butyl-2,2-difluorooxirane.

Molecular Properties

Compound Name3-tert-butyl-2,2-difluorooxirane
PubChem CID122695105
Molecular FormulaC6H10F2O
Molecular Weight136.14 g/mol
Exact Mass136.07
IUPAC Name3-tert-butyl-2,2-difluorooxirane
SMILESCC(C)(C)C1OC1(F)F
InChIInChI=1S/C6H10F2O/c1-5(2,3)4-6(7,8)9-4/h4H,1-3H3
InChIKeyOLTRKTXYGFWGNI-UHFFFAOYSA-N
XLogP2.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.14
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2-difluorooxirane?
The IUPAC name of 3-tert-butyl-2,2-difluorooxirane (CID 122695105) is 3-tert-butyl-2,2-difluorooxirane.
What is the SMILES notation for 3-tert-butyl-2,2-difluorooxirane?
The canonical SMILES for 3-tert-butyl-2,2-difluorooxirane is CC(C)(C)C1OC1(F)F.
What is the InChIKey of 3-tert-butyl-2,2-difluorooxirane?
The InChIKey is OLTRKTXYGFWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O/c1-5(2,3)4-6(7,8)9-4/h4H,1-3H3.
What are the key properties of 3-tert-butyl-2,2-difluorooxirane?
3-tert-butyl-2,2-difluorooxirane has a molecular weight of 136.14 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-difluorooxirane is sourced from PubChem (CID 122695105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).