4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C16H21FO2 — CID 118233701

IUPAC4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C)C2CC(C3C4C=CC(C4)C32)C1(CF)C(=O)O
InChIInChI=1S/C16H21FO2/c1-15(2)10-6-11(16(15,7-17)14(18)19)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3,(H,18,19)
InChIKeyYQLQGAKUFIIUOR-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.14
Rot. Bonds2

About 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 118233701) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID118233701
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C)C2CC(C3C4C=CC(C4)C32)C1(CF)C(=O)O
InChIInChI=1S/C16H21FO2/c1-15(2)10-6-11(16(15,7-17)14(18)19)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3,(H,18,19)
InChIKeyYQLQGAKUFIIUOR-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-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-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 118233701) is 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC1(C)C2CC(C3C4C=CC(C4)C32)C1(CF)C(=O)O.
What is the InChIKey of 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is YQLQGAKUFIIUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-15(2)10-6-11(16(15,7-17)14(18)19)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 264.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 118233701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).