1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide

C9BrF22N — CID 163366276

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Br-]
InChIInChI=1S/C9F22N.BrH/c10-1(11,3(14,15)5(18,19)20)2(12,13)4(16,17)6(21,22)32(7(23,24)25,8(26,27)28)9(29,30)31;/h;1H/q+1;/p-1
InChIKeyZELJAPLRFHOXND-UHFFFAOYSA-M
MW619.97 g/mol
LogP4.06
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide (PubChem CID 163366276) has the molecular formula C9BrF22N and a molecular weight of 619.97 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide
PubChem CID163366276
Molecular FormulaC9BrF22N
Molecular Weight619.97 g/mol
Exact Mass618.89
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Br-]
InChIInChI=1S/C9F22N.BrH/c10-1(11,3(14,15)5(18,19)20)2(12,13)4(16,17)6(21,22)32(7(23,24)25,8(26,27)28)9(29,30)31;/h;1H/q+1;/p-1
InChIKeyZELJAPLRFHOXND-UHFFFAOYSA-M
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.97
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide (CID 163366276) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Br-].
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide?
The InChIKey is ZELJAPLRFHOXND-UHFFFAOYSA-M. The full InChI is InChI=1S/C9F22N.BrH/c10-1(11,3(14,15)5(18,19)20)2(12,13)4(16,17)6(21,22)32(7(23,24)25,8(26,27)28)9(29,30)31;/h;1H/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide has a molecular weight of 619.97 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl-tris(trifluoromethyl)azanium bromide is sourced from PubChem (CID 163366276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).