tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C18H23F3O2 — CID 139797070

IUPACtert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C3C4C=CC(C4)C23)C1C(F)(F)F
InChIInChI=1S/C18H23F3O2/c1-17(2,3)23-16(22)14-10-7-11(15(14)18(19,20)21)13-9-5-4-8(6-9)12(10)13/h4-5,8-15H,6-7H2,1-3H3
InChIKeyMXIXNDPLZBBWJB-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139797070) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139797070
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Nametert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C3C4C=CC(C4)C23)C1C(F)(F)F
InChIInChI=1S/C18H23F3O2/c1-17(2,3)23-16(22)14-10-7-11(15(14)18(19,20)21)13-9-5-4-8(6-9)12(10)13/h4-5,8-15H,6-7H2,1-3H3
InChIKeyMXIXNDPLZBBWJB-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.21
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 tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139797070) is tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1C2CC(C3C4C=CC(C4)C23)C1C(F)(F)F.
What is the InChIKey of tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is MXIXNDPLZBBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-17(2,3)23-16(22)14-10-7-11(15(14)18(19,20)21)13-9-5-4-8(6-9)12(10)13/h4-5,8-15H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139797070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).