3,5-difluoroadamantane-1-carboxylic acid

C11H14F2O2 — CID 12566530

IUPAC3,5-difluoroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C11H14F2O2/c12-10-2-7-1-9(4-10,8(14)15)5-11(13,3-7)6-10/h7H,1-6H2,(H,14,15)
InChIKeyXDAFDDXJQRAKEG-UHFFFAOYSA-N
MW216.23 g/mol
LogP2.47
Rot. Bonds1

About 3,5-difluoroadamantane-1-carboxylic acid

3,5-difluoroadamantane-1-carboxylic acid (PubChem CID 12566530) has the molecular formula C11H14F2O2 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3,5-difluoroadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-difluoroadamantane-1-carboxylic acid
PubChem CID12566530
Molecular FormulaC11H14F2O2
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3,5-difluoroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C11H14F2O2/c12-10-2-7-1-9(4-10,8(14)15)5-11(13,3-7)6-10/h7H,1-6H2,(H,14,15)
InChIKeyXDAFDDXJQRAKEG-UHFFFAOYSA-N
XLogP2.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoroadamantane-1-carboxylic acid?
The IUPAC name of 3,5-difluoroadamantane-1-carboxylic acid (CID 12566530) is 3,5-difluoroadamantane-1-carboxylic acid.
What is the SMILES notation for 3,5-difluoroadamantane-1-carboxylic acid?
The canonical SMILES for 3,5-difluoroadamantane-1-carboxylic acid is O=C(O)C12CC3CC(F)(CC(F)(C3)C1)C2.
What is the InChIKey of 3,5-difluoroadamantane-1-carboxylic acid?
The InChIKey is XDAFDDXJQRAKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O2/c12-10-2-7-1-9(4-10,8(14)15)5-11(13,3-7)6-10/h7H,1-6H2,(H,14,15).
What are the key properties of 3,5-difluoroadamantane-1-carboxylic acid?
3,5-difluoroadamantane-1-carboxylic acid has a molecular weight of 216.23 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoroadamantane-1-carboxylic acid is sourced from PubChem (CID 12566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).