1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane

C9F18 — CID 19898572

IUPAC1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane
SMILESFC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F18/c10-2(9(25,26)27)1(7(19,20)21,8(22,23)24)3(11,12)5(15,16)6(17,18)4(2,13)14
InChIKeySIJZIPMRLFRVHV-UHFFFAOYSA-N
MW450.06 g/mol
LogP5.92
Rot. Bonds

About 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane

1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane (PubChem CID 19898572) has the molecular formula C9F18 and a molecular weight of 450.06 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane
PubChem CID19898572
Molecular FormulaC9F18
Molecular Weight450.06 g/mol
Exact Mass449.97
IUPAC Name1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane
SMILESFC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F18/c10-2(9(25,26)27)1(7(19,20)21,8(22,23)24)3(11,12)5(15,16)6(17,18)4(2,13)14
InChIKeySIJZIPMRLFRVHV-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.06
LogP ≤ 55.92
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 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane (CID 19898572) is 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane is FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane?
The InChIKey is SIJZIPMRLFRVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18/c10-2(9(25,26)27)1(7(19,20)21,8(22,23)24)3(11,12)5(15,16)6(17,18)4(2,13)14.
What are the key properties of 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane?
1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane has a molecular weight of 450.06 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5-nonafluoro-5,6,6-tris(trifluoromethyl)cyclohexane is sourced from PubChem (CID 19898572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).