1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

C9H12F2O3 — CID 176508975

IUPAC1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCC(C(F)F)(CC1)OC2
InChIInChI=1S/C9H12F2O3/c10-6(11)9-3-1-8(2-4-9,5-14-9)7(12)13/h6H,1-5H2,(H,12,13)
InChIKeyAOKLUPUDSSFFNK-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.67
Rot. Bonds2

About 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid

1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 176508975) has the molecular formula C9H12F2O3 and a molecular weight of 206.19 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID176508975
Molecular FormulaC9H12F2O3
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12CCC(C(F)F)(CC1)OC2
InChIInChI=1S/C9H12F2O3/c10-6(11)9-3-1-8(2-4-9,5-14-9)7(12)13/h6H,1-5H2,(H,12,13)
InChIKeyAOKLUPUDSSFFNK-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid (CID 176508975) is 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is O=C(O)C12CCC(C(F)F)(CC1)OC2.
What is the InChIKey of 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is AOKLUPUDSSFFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3/c10-6(11)9-3-1-8(2-4-9,5-14-9)7(12)13/h6H,1-5H2,(H,12,13).
What are the key properties of 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid?
1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 176508975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).