2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane

C13H20F4O — CID 58436012

IUPAC2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
SMILESCC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C13H20F4O/c1-12(2,3)18-10-6-7-4-8(10)5-9(7)13(16,17)11(14)15/h7-11H,4-6H2,1-3H3
InChIKeyWHKWHCUVMCZHSV-UHFFFAOYSA-N
MW268.29 g/mol
LogP4.12
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane

2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane (PubChem CID 58436012) has the molecular formula C13H20F4O and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
PubChem CID58436012
Molecular FormulaC13H20F4O
Molecular Weight268.29 g/mol
Exact Mass268.15
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
SMILESCC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C13H20F4O/c1-12(2,3)18-10-6-7-4-8(10)5-9(7)13(16,17)11(14)15/h7-11H,4-6H2,1-3H3
InChIKeyWHKWHCUVMCZHSV-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane (CID 58436012) is 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane is CC(C)(C)OC1CC2CC1CC2C(F)(F)C(F)F.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane?
The InChIKey is WHKWHCUVMCZHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O/c1-12(2,3)18-10-6-7-4-8(10)5-9(7)13(16,17)11(14)15/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane?
2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane has a molecular weight of 268.29 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 58436012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).