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

C12H4BrF13 — CID 10344855

IUPAC1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H4BrF13/c13-6-3-1-5(2-4-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-4H
InChIKeyGKOWYWPSKDBJAF-UHFFFAOYSA-N
MW475.04 g/mol
LogP6.64
Rot. Bonds5

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

1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene (PubChem CID 10344855) has the molecular formula C12H4BrF13 and a molecular weight of 475.04 g/mol. Its IUPAC name is 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
PubChem CID10344855
Molecular FormulaC12H4BrF13
Molecular Weight475.04 g/mol
Exact Mass473.93
IUPAC Name1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H4BrF13/c13-6-3-1-5(2-4-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-4H
InChIKeyGKOWYWPSKDBJAF-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 56.64
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-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
The IUPAC name of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene (CID 10344855) is 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
The canonical SMILES for 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
The InChIKey is GKOWYWPSKDBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrF13/c13-6-3-1-5(2-4-6)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-4H.
What are the key properties of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene?
1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene has a molecular weight of 475.04 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene is sourced from PubChem (CID 10344855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).