1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene

C14H8BrF13 — CID 11454890

IUPAC1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(Br)cc1
InChIInChI=1S/C14H8BrF13/c15-8-3-1-7(2-4-8)5-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H,5-6H2
InChIKeyINTYDOLPAWEEIL-UHFFFAOYSA-N
MW503.10 g/mol
LogP7.12
Rot. Bonds7

About 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene

1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene (PubChem CID 11454890) has the molecular formula C14H8BrF13 and a molecular weight of 503.10 g/mol. Its IUPAC name is 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene
PubChem CID11454890
Molecular FormulaC14H8BrF13
Molecular Weight503.10 g/mol
Exact Mass501.96
IUPAC Name1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(Br)cc1
InChIInChI=1S/C14H8BrF13/c15-8-3-1-7(2-4-8)5-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H,5-6H2
InChIKeyINTYDOLPAWEEIL-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.10
LogP ≤ 57.12
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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene?
The IUPAC name of 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene (CID 11454890) is 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene.
What is the SMILES notation for 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene?
The canonical SMILES for 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene?
The InChIKey is INTYDOLPAWEEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF13/c15-8-3-1-7(2-4-8)5-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H,5-6H2.
What are the key properties of 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene?
1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene has a molecular weight of 503.10 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)benzene is sourced from PubChem (CID 11454890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).