2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene

C10BrF11 — CID 12521074

IUPAC2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene
SMILESFc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(Br)C2(F)F
InChIInChI=1S/C10BrF11/c11-9(20)7(16,17)1-2(8(18,19)10(9,21)22)4(13)6(15)5(14)3(1)12
InChIKeyYXHWOGKKKICYFW-UHFFFAOYSA-N
MW408.99 g/mol
LogP5.14
Rot. Bonds

About 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene

2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene (PubChem CID 12521074) has the molecular formula C10BrF11 and a molecular weight of 408.99 g/mol. Its IUPAC name is 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene.

Molecular Properties

Compound Name2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene
PubChem CID12521074
Molecular FormulaC10BrF11
Molecular Weight408.99 g/mol
Exact Mass407.90
IUPAC Name2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene
SMILESFc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(Br)C2(F)F
InChIInChI=1S/C10BrF11/c11-9(20)7(16,17)1-2(8(18,19)10(9,21)22)4(13)6(15)5(14)3(1)12
InChIKeyYXHWOGKKKICYFW-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.99
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene?
The IUPAC name of 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene (CID 12521074) is 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene.
What is the SMILES notation for 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene?
The canonical SMILES for 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene is Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(Br)C2(F)F.
What is the InChIKey of 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene?
The InChIKey is YXHWOGKKKICYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10BrF11/c11-9(20)7(16,17)1-2(8(18,19)10(9,21)22)4(13)6(15)5(14)3(1)12.
What are the key properties of 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene?
2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene has a molecular weight of 408.99 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,2,3,3,4,4,5,6,7,8-undecafluoronaphthalene is sourced from PubChem (CID 12521074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).