1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene

C14H4F12 — CID 619560

IUPAC1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene
SMILESCC1=CC2(F)C3=C(C1(F)C2(F)F)C1(F)C(F)=C(F)C3(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H4F12/c1-3-2-8(17)4-5(9(3,18)12(8,21)22)11(20)7(16)6(15)10(4,19)13(23,24)14(11,25)26/h2H,1H3
InChIKeyKKDFTXMXLJOUFY-UHFFFAOYSA-N
MW400.16 g/mol
LogP5.17
Rot. Bonds

About 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene

1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene (PubChem CID 619560) has the molecular formula C14H4F12 and a molecular weight of 400.16 g/mol. Its IUPAC name is 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene.

Molecular Properties

Compound Name1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene
PubChem CID619560
Molecular FormulaC14H4F12
Molecular Weight400.16 g/mol
Exact Mass400.01
IUPAC Name1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene
SMILESCC1=CC2(F)C3=C(C1(F)C2(F)F)C1(F)C(F)=C(F)C3(F)C(F)(F)C1(F)F
InChIInChI=1S/C14H4F12/c1-3-2-8(17)4-5(9(3,18)12(8,21)22)11(20)7(16)6(15)10(4,19)13(23,24)14(11,25)26/h2H,1H3
InChIKeyKKDFTXMXLJOUFY-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.16
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
The IUPAC name of 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene (CID 619560) is 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene.
What is the SMILES notation for 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
The canonical SMILES for 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene is CC1=CC2(F)C3=C(C1(F)C2(F)F)C1(F)C(F)=C(F)C3(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
The InChIKey is KKDFTXMXLJOUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F12/c1-3-2-8(17)4-5(9(3,18)12(8,21)22)11(20)7(16)6(15)10(4,19)13(23,24)14(11,25)26/h2H,1H3.
What are the key properties of 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene?
1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene has a molecular weight of 400.16 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8,9,10,11,11,12,12,13,13-dodecafluoro-4-methyltetracyclo[6.2.2.13,6.02,7]trideca-2(7),4,9-triene is sourced from PubChem (CID 619560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).