1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene

C14F22 — CID 71441727

IUPAC1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C14F22/c15-2-1(3(16)5(18)6(19)4(2)17)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)36
InChIKeyXEEKUPFDNJGSMT-UHFFFAOYSA-N
MW586.11 g/mol
LogP7.85
Rot. Bonds7

About 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene

1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene (PubChem CID 71441727) has the molecular formula C14F22 and a molecular weight of 586.11 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
PubChem CID71441727
Molecular FormulaC14F22
Molecular Weight586.11 g/mol
Exact Mass585.96
IUPAC Name1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
SMILESFc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C14F22/c15-2-1(3(16)5(18)6(19)4(2)17)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)36
InChIKeyXEEKUPFDNJGSMT-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene (CID 71441727) is 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene is Fc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
The InChIKey is XEEKUPFDNJGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14F22/c15-2-1(3(16)5(18)6(19)4(2)17)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)36.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene?
1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene has a molecular weight of 586.11 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene is sourced from PubChem (CID 71441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).