1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene

C14H9F13 — CID 164677102

IUPAC1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
SMILESCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C14H9F13/c1-6-3-4-8(5-7(6)2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-5H,1-2H3
InChIKeyWMCRXLXQZLYXEQ-UHFFFAOYSA-N
MW424.20 g/mol
LogP6.50
Rot. Bonds5

About 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene

1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene (PubChem CID 164677102) has the molecular formula C14H9F13 and a molecular weight of 424.20 g/mol. Its IUPAC name is 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
PubChem CID164677102
Molecular FormulaC14H9F13
Molecular Weight424.20 g/mol
Exact Mass424.05
IUPAC Name1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
SMILESCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C14H9F13/c1-6-3-4-8(5-7(6)2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-5H,1-2H3
InChIKeyWMCRXLXQZLYXEQ-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.20
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
The IUPAC name of 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene (CID 164677102) is 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
The canonical SMILES for 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene is Cc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C.
What is the InChIKey of 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
The InChIKey is WMCRXLXQZLYXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F13/c1-6-3-4-8(5-7(6)2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-5H,1-2H3.
What are the key properties of 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene has a molecular weight of 424.20 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene is sourced from PubChem (CID 164677102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).