1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene

C39H22F26O2 — CID 130434999

IUPAC1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene
SMILESCCC(C)(F)c1c(F)c(F)c(-c2c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(CC)(CC)c3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C39H22F26O2/c1-5-34(4,57)14-24(48)16(40)11(17(41)25(14)49)13-22(46)31(55)33(32(56)23(13)47)66-8-36(58,59)38(62,63)39(64,65)37(60,61)9-67-35(6-2,7-3)15-26(50)18(42)10(19(43)27(15)51)12-20(44)28(52)30(54)29(53)21(12)45/h5-9H2,1-4H3
InChIKeyOJTXNUKWGHDGIR-UHFFFAOYSA-N
MW1016.55 g/mol
LogP14.63
Rot. Bonds16

About 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene (PubChem CID 130434999) has the molecular formula C39H22F26O2 and a molecular weight of 1016.55 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene
PubChem CID130434999
Molecular FormulaC39H22F26O2
Molecular Weight1016.55 g/mol
Exact Mass1016.12
IUPAC Name1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene
SMILESCCC(C)(F)c1c(F)c(F)c(-c2c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(CC)(CC)c3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C39H22F26O2/c1-5-34(4,57)14-24(48)16(40)11(17(41)25(14)49)13-22(46)31(55)33(32(56)23(13)47)66-8-36(58,59)38(62,63)39(64,65)37(60,61)9-67-35(6-2,7-3)15-26(50)18(42)10(19(43)27(15)51)12-20(44)28(52)30(54)29(53)21(12)45/h5-9H2,1-4H3
InChIKeyOJTXNUKWGHDGIR-UHFFFAOYSA-N
XLogP14.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.55
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene (CID 130434999) is 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene is CCC(C)(F)c1c(F)c(F)c(-c2c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(CC)(CC)c3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene?
The InChIKey is OJTXNUKWGHDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F26O2/c1-5-34(4,57)14-24(48)16(40)11(17(41)25(14)49)13-22(46)31(55)33(32(56)23(13)47)66-8-36(58,59)38(62,63)39(64,65)37(60,61)9-67-35(6-2,7-3)15-26(50)18(42)10(19(43)27(15)51)12-20(44)28(52)30(54)29(53)21(12)45/h5-9H2,1-4H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene has a molecular weight of 1016.55 g/mol, XLogP of 14.63, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(2-fluorobutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[2,2,3,3,4,4,5,5-octafluoro-6-[3-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]pentan-3-yloxy]hexoxy]phenyl]benzene is sourced from PubChem (CID 130434999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).