1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene

C20H24F10 — CID 135170421

IUPAC1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene
SMILESCc1cc(CCCCC(F)(F)C(F)(F)F)c(C)cc1CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H24F10/c1-13-11-16(8-4-6-10-18(23,24)20(28,29)30)14(2)12-15(13)7-3-5-9-17(21,22)19(25,26)27/h11-12H,3-10H2,1-2H3
InChIKeyPDLBOGZRXGRZMM-UHFFFAOYSA-N
MW454.39 g/mol
LogP8.12
Rot. Bonds10

About 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene

1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene (PubChem CID 135170421) has the molecular formula C20H24F10 and a molecular weight of 454.39 g/mol. Its IUPAC name is 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene.

Molecular Properties

Compound Name1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene
PubChem CID135170421
Molecular FormulaC20H24F10
Molecular Weight454.39 g/mol
Exact Mass454.17
IUPAC Name1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene
SMILESCc1cc(CCCCC(F)(F)C(F)(F)F)c(C)cc1CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H24F10/c1-13-11-16(8-4-6-10-18(23,24)20(28,29)30)14(2)12-15(13)7-3-5-9-17(21,22)19(25,26)27/h11-12H,3-10H2,1-2H3
InChIKeyPDLBOGZRXGRZMM-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene?
The IUPAC name of 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene (CID 135170421) is 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene.
What is the SMILES notation for 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene?
The canonical SMILES for 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene is Cc1cc(CCCCC(F)(F)C(F)(F)F)c(C)cc1CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene?
The InChIKey is PDLBOGZRXGRZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F10/c1-13-11-16(8-4-6-10-18(23,24)20(28,29)30)14(2)12-15(13)7-3-5-9-17(21,22)19(25,26)27/h11-12H,3-10H2,1-2H3.
What are the key properties of 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene?
1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene has a molecular weight of 454.39 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,5-bis(5,5,6,6,6-pentafluorohexyl)benzene is sourced from PubChem (CID 135170421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).