2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane

C9BrF19 — CID 141048736

IUPAC2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)F
InChIInChI=1S/C9BrF19/c10-1(11,8(24,25)26)2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)9(27,28)29
InChIKeyJPCXDJNEXPXSSP-UHFFFAOYSA-N
MW548.96 g/mol
LogP6.98
Rot. Bonds6

About 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane

2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane (PubChem CID 141048736) has the molecular formula C9BrF19 and a molecular weight of 548.96 g/mol. Its IUPAC name is 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane.

Molecular Properties

Compound Name2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane
PubChem CID141048736
Molecular FormulaC9BrF19
Molecular Weight548.96 g/mol
Exact Mass547.89
IUPAC Name2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)F
InChIInChI=1S/C9BrF19/c10-1(11,8(24,25)26)2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)9(27,28)29
InChIKeyJPCXDJNEXPXSSP-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane?
The IUPAC name of 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane (CID 141048736) is 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane.
What is the SMILES notation for 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane?
The canonical SMILES for 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane?
The InChIKey is JPCXDJNEXPXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9BrF19/c10-1(11,8(24,25)26)2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)9(27,28)29.
What are the key properties of 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane?
2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane has a molecular weight of 548.96 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane is sourced from PubChem (CID 141048736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).