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

C14H14F3O2- — CID 123758372

IUPAC4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
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)/p-1
InChIKeyJHJPECAIBSAEPL-UHFFFAOYSA-M
MW271.26 g/mol
LogP1.76
Rot. Bonds1

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

4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 123758372) has the molecular formula C14H14F3O2- and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID123758372
Molecular FormulaC14H14F3O2-
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
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)/p-1
InChIKeyJHJPECAIBSAEPL-UHFFFAOYSA-M
XLogP1.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 123758372) is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate 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-carboxylate?
The InChIKey is JHJPECAIBSAEPL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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-carboxylate is sourced from PubChem (CID 123758372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).