2,2-difluorospiro[3.3]heptane-6-carboxylic acid

C8H10F2O2 — CID 71743974

IUPAC2,2-difluorospiro[3.3]heptane-6-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C8H10F2O2/c9-8(10)3-7(4-8)1-5(2-7)6(11)12/h5H,1-4H2,(H,11,12)
InChIKeyXRVCRDQMFKNZJR-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.90
Rot. Bonds1

About 2,2-difluorospiro[3.3]heptane-6-carboxylic acid

2,2-difluorospiro[3.3]heptane-6-carboxylic acid (PubChem CID 71743974) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 2,2-difluorospiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2,2-difluorospiro[3.3]heptane-6-carboxylic acid
PubChem CID71743974
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name2,2-difluorospiro[3.3]heptane-6-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(F)(F)C2
InChIInChI=1S/C8H10F2O2/c9-8(10)3-7(4-8)1-5(2-7)6(11)12/h5H,1-4H2,(H,11,12)
InChIKeyXRVCRDQMFKNZJR-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2,2-difluorospiro[3.3]heptane-6-carboxylic acid (CID 71743974) is 2,2-difluorospiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2,2-difluorospiro[3.3]heptane-6-carboxylic acid is O=C(O)C1CC2(C1)CC(F)(F)C2.
What is the InChIKey of 2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
The InChIKey is XRVCRDQMFKNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c9-8(10)3-7(4-8)1-5(2-7)6(11)12/h5H,1-4H2,(H,11,12).
What are the key properties of 2,2-difluorospiro[3.3]heptane-6-carboxylic acid?
2,2-difluorospiro[3.3]heptane-6-carboxylic acid has a molecular weight of 176.16 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorospiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 71743974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).