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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Methyl-8-methoxycarbonyltetracyclo[4.4.0.12,5.17,10]dodec-3-ene
CID 18784409
[1,1,1,3,3,3-Hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-yl] acetate
CID 20759726
1,1,1,3,3-Pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentan-2-one
CID 21018048
[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate
CID 23520701
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] carbonate
CID 23520705
[1,1,1,3,3,3-Hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)propan-2-yl] acetate
CID 23520707
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58887023
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58887026
[1,1,1,3,3-Pentafluoro-2-(2-methylpropoxy)propan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887029
(2-Ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887030
(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58887032
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58887049

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).