1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide

C12H12BrF3N2 — CID 86655189

IUPAC1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide
SMILESC[n+]1ccn(Cc2cccc(C(F)(F)F)c2)c1.[Br-]
InChIInChI=1S/C12H12F3N2.BrH/c1-16-5-6-17(9-16)8-10-3-2-4-11(7-10)12(13,14)15;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyYEERGTJOKSYKSN-UHFFFAOYSA-M
MW321.14 g/mol
LogP-0.62
Rot. Bonds2

About 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide

1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide (PubChem CID 86655189) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide
PubChem CID86655189
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide
SMILESC[n+]1ccn(Cc2cccc(C(F)(F)F)c2)c1.[Br-]
InChIInChI=1S/C12H12F3N2.BrH/c1-16-5-6-17(9-16)8-10-3-2-4-11(7-10)12(13,14)15;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyYEERGTJOKSYKSN-UHFFFAOYSA-M
XLogP-0.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide (CID 86655189) is 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide is C[n+]1ccn(Cc2cccc(C(F)(F)F)c2)c1.[Br-].
What is the InChIKey of 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide?
The InChIKey is YEERGTJOKSYKSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F3N2.BrH/c1-16-5-6-17(9-16)8-10-3-2-4-11(7-10)12(13,14)15;/h2-7,9H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide?
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide has a molecular weight of 321.14 g/mol, XLogP of -0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide is sourced from PubChem (CID 86655189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).