1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide

C7H7BrF6N2 — CID 172791993

IUPAC1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide
SMILESC[N+]1(C(F)(F)C(F)C(F)(F)F)C=CN=C1.[Br-]
InChIInChI=1S/C7H7F6N2.BrH/c1-15(3-2-14-4-15)7(12,13)5(8)6(9,10)11;/h2-5H,1H3;1H/q+1;/p-1
InChIKeyPRRNEVNKGPDTMS-UHFFFAOYSA-M
MW313.04 g/mol
LogP-0.56
Rot. Bonds2

About 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide

1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide (PubChem CID 172791993) has the molecular formula C7H7BrF6N2 and a molecular weight of 313.04 g/mol. Its IUPAC name is 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide
PubChem CID172791993
Molecular FormulaC7H7BrF6N2
Molecular Weight313.04 g/mol
Exact Mass311.97
IUPAC Name1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide
SMILESC[N+]1(C(F)(F)C(F)C(F)(F)F)C=CN=C1.[Br-]
InChIInChI=1S/C7H7F6N2.BrH/c1-15(3-2-14-4-15)7(12,13)5(8)6(9,10)11;/h2-5H,1H3;1H/q+1;/p-1
InChIKeyPRRNEVNKGPDTMS-UHFFFAOYSA-M
XLogP-0.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide?
The IUPAC name of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide (CID 172791993) is 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide.
What is the SMILES notation for 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide?
The canonical SMILES for 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide is C[N+]1(C(F)(F)C(F)C(F)(F)F)C=CN=C1.[Br-].
What is the InChIKey of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide?
The InChIKey is PRRNEVNKGPDTMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F6N2.BrH/c1-15(3-2-14-4-15)7(12,13)5(8)6(9,10)11;/h2-5H,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide?
1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide has a molecular weight of 313.04 g/mol, XLogP of -0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,3,3,3-hexafluoropropyl)-1-methylimidazol-1-ium bromide is sourced from PubChem (CID 172791993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).