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

C15H18BrF3N2 — CID 158626766

IUPAC2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
SMILESCCCn1cc[n+](Cc2cccc(C(F)(F)F)c2)c1C.[Br-]
InChIInChI=1S/C15H18F3N2.BrH/c1-3-7-19-8-9-20(12(19)2)11-13-5-4-6-14(10-13)15(16,17)18;/h4-6,8-10H,3,7,11H2,1-2H3;1H/q+1;/p-1
InChIKeyAGSZWDFQXYJPJE-UHFFFAOYSA-M
MW363.22 g/mol
LogP0.57
Rot. Bonds4

About 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide

2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide (PubChem CID 158626766) has the molecular formula C15H18BrF3N2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
PubChem CID158626766
Molecular FormulaC15H18BrF3N2
Molecular Weight363.22 g/mol
Exact Mass362.06
IUPAC Name2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
SMILESCCCn1cc[n+](Cc2cccc(C(F)(F)F)c2)c1C.[Br-]
InChIInChI=1S/C15H18F3N2.BrH/c1-3-7-19-8-9-20(12(19)2)11-13-5-4-6-14(10-13)15(16,17)18;/h4-6,8-10H,3,7,11H2,1-2H3;1H/q+1;/p-1
InChIKeyAGSZWDFQXYJPJE-UHFFFAOYSA-M
XLogP0.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 50.57
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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Related Compounds

N-[(1-propylimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 62955935
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide
CID 86655189
N-[(3-propylimidazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 66133126
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 63811781
1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium
CID 153473060
1-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzene
CID 139245537
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
ethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 40609421
1-(2,2-difluoro-3-methoxypentyl)-3-(trifluoromethyl)benzene
CID 54277756
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 62723896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide?
The IUPAC name of 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide (CID 158626766) is 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide.
What is the SMILES notation for 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide?
The canonical SMILES for 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide is CCCn1cc[n+](Cc2cccc(C(F)(F)F)c2)c1C.[Br-].
What is the InChIKey of 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide?
The InChIKey is AGSZWDFQXYJPJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F3N2.BrH/c1-3-7-19-8-9-20(12(19)2)11-13-5-4-6-14(10-13)15(16,17)18;/h4-6,8-10H,3,7,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide?
2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide has a molecular weight of 363.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide is sourced from PubChem (CID 158626766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).