4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C14H15F3O2 — CID 71004693

IUPAC4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H15F3O2/c15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-2,6-11H,3-5H2,(H,18,19)
InChIKeyJHJPECAIBSAEPL-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.10
Rot. Bonds1

About 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 71004693) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID71004693
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H15F3O2/c15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-2,6-11H,3-5H2,(H,18,19)
InChIKeyJHJPECAIBSAEPL-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.10
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'}

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Related Compounds

8-Methyl-8-methoxycarbonyltetracyclo[4.4.0.12,5.17,10]dodec-3-ene
CID 18784409
4-Methyltetracyclo[6.2.1.13,6,02,7]dodec-9-ene-4-carboxylic acid
CID 20695167
1,2,3,4,4a,5,8,8a-Octahydro-1,4:5,8-dimethanonaphthalene-2-carboxylic acid
CID 23377190
3-(1,2,2,3,3,4,4,5-Octafluorocyclopentyl)-1-propan-2-yl-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 88105985
4-Fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231087
5,5-Dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231089
5-Ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231101
4-(Fluoromethyl)-5,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118233701
4-(Fluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118233735
4-(Trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 123758372
3-[(2-Carboxy-2-bicyclo[2.2.1]hept-5-enyl)methyl]-1-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129302400
1-[5-Carboxy-4-[5-carboxy-5-(trifluoromethyl)-1-bicyclo[2.2.1]hept-2-enyl]-1-bicyclo[2.2.1]hept-2-enyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 132204437

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 71004693) is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is JHJPECAIBSAEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h1-2,6-11H,3-5H2,(H,18,19).
What are the key properties of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 272.27 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 71004693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).