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'}

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Related Compounds

3,3,4-trifluoro-4-methyltricyclo[4.2.1.02,5]non-7-ene
CID 58957734
4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 141049820
4-fluoro-3,4-dimethyltricyclo[4.2.1.02,5]non-7-en-3-ol
CID 91328943
3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene
CID 87997145
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433
3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 123655038
(1R,2R,4S,5R,6R)-3,3,4-trifluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 124934393
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735

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).