1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene

C12H2F16 — CID 608175

IUPAC1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene
SMILESFC1=C(F)C2(F)C3C(C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1(F)C(F)(F)C2(F)F
InChIInChI=1S/C12H2F16/c13-3-4(14)6(16)2-1(5(3,15)9(21,22)10(6,23)24)7(17,18)11(25,26)12(27,28)8(2,19)20/h1-2H
InChIKeyMQEZYWAICYZCHZ-UHFFFAOYSA-N
MW450.12 g/mol
LogP5.64
Rot. Bonds

About 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene

1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene (PubChem CID 608175) has the molecular formula C12H2F16 and a molecular weight of 450.12 g/mol. Its IUPAC name is 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene.

Molecular Properties

Compound Name1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene
PubChem CID608175
Molecular FormulaC12H2F16
Molecular Weight450.12 g/mol
Exact Mass449.99
IUPAC Name1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene
SMILESFC1=C(F)C2(F)C3C(C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1(F)C(F)(F)C2(F)F
InChIInChI=1S/C12H2F16/c13-3-4(14)6(16)2-1(5(3,15)9(21,22)10(6,23)24)7(17,18)11(25,26)12(27,28)8(2,19)20/h1-2H
InChIKeyMQEZYWAICYZCHZ-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.12
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene?
The IUPAC name of 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene (CID 608175) is 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene.
What is the SMILES notation for 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene?
The canonical SMILES for 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene is FC1=C(F)C2(F)C3C(C(F)(F)C(F)(F)C(F)(F)C3(F)F)C1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene?
The InChIKey is MQEZYWAICYZCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F16/c13-3-4(14)6(16)2-1(5(3,15)9(21,22)10(6,23)24)7(17,18)11(25,26)12(27,28)8(2,19)20/h1-2H.
What are the key properties of 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene?
1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene has a molecular weight of 450.12 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4,5,5,6,6,8,9,10,11,11,12,12-hexadecafluorotricyclo[6.2.2.02,7]dodec-9-ene is sourced from PubChem (CID 608175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).