4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid

C11H12F2O2 — CID 71053098

IUPAC4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid
SMILESCC1(C(=O)O)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C11H12F2O2/c1-10(9(14)15)7-5-2-3-6(4-5)8(7)11(10,12)13/h2-3,5-8H,4H2,1H3,(H,14,15)
InChIKeyZFZYJAIPZVEIKP-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.16
Rot. Bonds1

About 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid

4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid (PubChem CID 71053098) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid
PubChem CID71053098
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid
SMILESCC1(C(=O)O)C2C3C=CC(C3)C2C1(F)F
InChIInChI=1S/C11H12F2O2/c1-10(9(14)15)7-5-2-3-6(4-5)8(7)11(10,12)13/h2-3,5-8H,4H2,1H3,(H,14,15)
InChIKeyZFZYJAIPZVEIKP-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid (CID 71053098) is 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid is CC1(C(=O)O)C2C3C=CC(C3)C2C1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid?
The InChIKey is ZFZYJAIPZVEIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-10(9(14)15)7-5-2-3-6(4-5)8(7)11(10,12)13/h2-3,5-8H,4H2,1H3,(H,14,15).
What are the key properties of 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid?
4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid has a molecular weight of 214.21 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylic acid is sourced from PubChem (CID 71053098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).