1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene

C13F24 — CID 175078548

IUPAC1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene
SMILESFC1=C(C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13F24/c14-2-1(4(15,16)8(22,23)9(24,25)5(2,17)18)3(10(26,27)28,7(20,21)13(35,36)37)6(19,11(29,30)31)12(32,33)34
InChIKeyOMXPRWJUHDULIU-UHFFFAOYSA-N
MW612.09 g/mol
LogP8.34
Rot. Bonds3

About 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene

1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene (PubChem CID 175078548) has the molecular formula C13F24 and a molecular weight of 612.09 g/mol. Its IUPAC name is 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene.

Molecular Properties

Compound Name1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene
PubChem CID175078548
Molecular FormulaC13F24
Molecular Weight612.09 g/mol
Exact Mass611.96
IUPAC Name1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene
SMILESFC1=C(C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13F24/c14-2-1(4(15,16)8(22,23)9(24,25)5(2,17)18)3(10(26,27)28,7(20,21)13(35,36)37)6(19,11(29,30)31)12(32,33)34
InChIKeyOMXPRWJUHDULIU-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene?
The IUPAC name of 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene (CID 175078548) is 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene.
What is the SMILES notation for 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene?
The canonical SMILES for 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene is FC1=C(C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene?
The InChIKey is OMXPRWJUHDULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13F24/c14-2-1(4(15,16)8(22,23)9(24,25)5(2,17)18)3(10(26,27)28,7(20,21)13(35,36)37)6(19,11(29,30)31)12(32,33)34.
What are the key properties of 1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene?
1,3,3,4,4,5,5,6,6-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene has a molecular weight of 612.09 g/mol, XLogP of 8.34, 3 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-nonafluoro-2-[1,1,1,2,2,4,5,5,5-nonafluoro-3,4-bis(trifluoromethyl)pentan-3-yl]cyclohexene is sourced from PubChem (CID 175078548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).