1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene

C17HF19 — CID 146582391

IUPAC1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene
SMILESFc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C17HF19/c18-4-1(5(19)9(23)12(26)8(4)22)3(2-6(20)10(24)13(27)11(25)7(2)21)14(28,29)15(30,31)16(32,33)17(34,35)36/h3H
InChIKeyQMSXJZCMSBRFNG-UHFFFAOYSA-N
MW566.16 g/mol
LogP7.68
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene

1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene (PubChem CID 146582391) has the molecular formula C17HF19 and a molecular weight of 566.16 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene
PubChem CID146582391
Molecular FormulaC17HF19
Molecular Weight566.16 g/mol
Exact Mass565.98
IUPAC Name1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene
SMILESFc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C17HF19/c18-4-1(5(19)9(23)12(26)8(4)22)3(2-6(20)10(24)13(27)11(25)7(2)21)14(28,29)15(30,31)16(32,33)17(34,35)36/h3H
InChIKeyQMSXJZCMSBRFNG-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.16
LogP ≤ 57.68
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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Related Compounds

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1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
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CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
trifluoromethanol;1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
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sodium;hydride;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexane
CID 173105318
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(2,3,4,5,6-pentafluorophenyl)iodanium
CID 87467530
1,1,1,2,2,3,3,4,4,5,5,6,7,8,8,8-hexadecafluorooctane
CID 21256020
1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]-2,3,4,5,6-pentafluorobenzene
CID 59584279
1,2,3,4-tetrafluoro-5-iodo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
CID 162617566
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene
CID 139824296

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene (CID 146582391) is 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene is Fc1c(F)c(F)c(C(c2c(F)c(F)c(F)c(F)c2F)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-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene?
The InChIKey is QMSXJZCMSBRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17HF19/c18-4-1(5(19)9(23)12(26)8(4)22)3(2-6(20)10(24)13(27)11(25)7(2)21)14(28,29)15(30,31)16(32,33)17(34,35)36/h3H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene?
1,2,3,4,5-pentafluoro-6-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene has a molecular weight of 566.16 g/mol, XLogP of 7.68, 5 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-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,3,4,5,6-pentafluorophenyl)pentyl]benzene is sourced from PubChem (CID 146582391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).