9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C16H21F3O — CID 71171149

IUPAC9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESFC(F)(F)CCOCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H21F3O/c17-16(18,19)3-4-20-8-12-6-11-7-13(12)15-10-2-1-9(5-10)14(11)15/h1-2,9-15H,3-8H2
InChIKeyFQGOZJQXINPFOT-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.05
Rot. Bonds4

About 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 71171149) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID71171149
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESFC(F)(F)CCOCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H21F3O/c17-16(18,19)3-4-20-8-12-6-11-7-13(12)15-10-2-1-9(5-10)14(11)15/h1-2,9-15H,3-8H2
InChIKeyFQGOZJQXINPFOT-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 71171149) is 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is FC(F)(F)CCOCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is FQGOZJQXINPFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O/c17-16(18,19)3-4-20-8-12-6-11-7-13(12)15-10-2-1-9(5-10)14(11)15/h1-2,9-15H,3-8H2.
What are the key properties of 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 286.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3,3-trifluoropropoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 71171149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).