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

C15H17F3O2 — CID 141328558

IUPACmethyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H17F3O2/c1-20-13(19)14(15(16,17)18)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h2-3,7-12H,4-6H2,1H3
InChIKeyHIQUWAXPRRCWFD-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.19
Rot. Bonds1

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

methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 141328558) has the molecular formula C15H17F3O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID141328558
Molecular FormulaC15H17F3O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Namemethyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H17F3O2/c1-20-13(19)14(15(16,17)18)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h2-3,7-12H,4-6H2,1H3
InChIKeyHIQUWAXPRRCWFD-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.19
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 methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 141328558) is methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is COC(=O)C1(C(F)(F)F)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is HIQUWAXPRRCWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2/c1-20-13(19)14(15(16,17)18)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h2-3,7-12H,4-6H2,1H3.
What are the key properties of methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 141328558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).