2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C46H48F12O8-4 — CID 158745252

IUPAC2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C([O-])C1(C(F)(F)F)CC2C=CC1C2.O=C([O-])C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.O=C([O-])C1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.O=C([O-])C1(C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C14H17F3O2.C14H15F3O2.C9H11F3O2.C9H9F3O2/c2*15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11;2*10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h6-11H,1-5H2,(H,18,19);1-2,6-11H,3-5H2,(H,18,19);5-6H,1-4H2,(H,13,14);1-2,5-6H,3-4H2,(H,13,14)/p-4
InChIKeyIMUOHYICZURGGJ-UHFFFAOYSA-J
MW956.86 g/mol
LogP5.74
Rot. Bonds4

About 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 158745252) has the molecular formula C46H48F12O8-4 and a molecular weight of 956.86 g/mol. Its IUPAC name is 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID158745252
Molecular FormulaC46H48F12O8-4
Molecular Weight956.86 g/mol
Exact Mass956.32
IUPAC Name2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C([O-])C1(C(F)(F)F)CC2C=CC1C2.O=C([O-])C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.O=C([O-])C1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.O=C([O-])C1(C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C14H17F3O2.C14H15F3O2.C9H11F3O2.C9H9F3O2/c2*15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11;2*10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h6-11H,1-5H2,(H,18,19);1-2,6-11H,3-5H2,(H,18,19);5-6H,1-4H2,(H,13,14);1-2,5-6H,3-4H2,(H,13,14)/p-4
InChIKeyIMUOHYICZURGGJ-UHFFFAOYSA-J
XLogP5.74
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.86
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoic acid;2-ethyl-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;4-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pentanoic acid;bis(3,3,5,5,5-pentafluoropentanoic acid);4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylbutanoic acid;4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid;4,4,4-trifluoro-3-hydroxy-2,2,3-trimethylbutanoic acid;3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid;2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 161306426
2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 131725725
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172734966
(1S,2S,4R)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate
CID 11887748
(1R,2S,4S)-2-chlorobicyclo[2.2.1]heptane-2-carboxylate
CID 11887750
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59217537
tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triethoxy(methyl)silane
CID 160615125
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 91079491

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 158745252) is 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C([O-])C1(C(F)(F)F)CC2C=CC1C2.O=C([O-])C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.O=C([O-])C1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.O=C([O-])C1(C(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is IMUOHYICZURGGJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H17F3O2.C14H15F3O2.C9H11F3O2.C9H9F3O2/c2*15-14(16,17)13(12(18)19)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11;2*10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h6-11H,1-5H2,(H,18,19);1-2,6-11H,3-5H2,(H,18,19);5-6H,1-4H2,(H,13,14);1-2,5-6H,3-4H2,(H,13,14)/p-4.
What are the key properties of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 956.86 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 158745252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).