1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane

C10H16F2O — CID 164918734

IUPAC1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)C12OCCCC1C2(F)F
InChIInChI=1S/C10H16F2O/c1-8(2,3)9-7(10(9,11)12)5-4-6-13-9/h7H,4-6H2,1-3H3
InChIKeyOVGFWHZLOKOPEF-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.85
Rot. Bonds

About 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane

1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane (PubChem CID 164918734) has the molecular formula C10H16F2O and a molecular weight of 190.23 g/mol. Its IUPAC name is 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane
PubChem CID164918734
Molecular FormulaC10H16F2O
Molecular Weight190.23 g/mol
Exact Mass190.12
IUPAC Name1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)C12OCCCC1C2(F)F
InChIInChI=1S/C10H16F2O/c1-8(2,3)9-7(10(9,11)12)5-4-6-13-9/h7H,4-6H2,1-3H3
InChIKeyOVGFWHZLOKOPEF-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane (CID 164918734) is 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane is CC(C)(C)C12OCCCC1C2(F)F.
What is the InChIKey of 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane?
The InChIKey is OVGFWHZLOKOPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O/c1-8(2,3)9-7(10(9,11)12)5-4-6-13-9/h7H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane?
1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane has a molecular weight of 190.23 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 1-tert-butyl-7,7-difluoro-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 164918734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).