1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine

C17H18ClFN3+ — CID 146359179

IUPAC1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine
SMILESCNCn1c(C)[n+](Cc2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C17H18ClFN3/c1-12-21(10-13-14(18)6-5-7-15(13)19)16-8-3-4-9-17(16)22(12)11-20-2/h3-9,20H,10-11H2,1-2H3/q+1
InChIKeyATGKRTVXYHAHPA-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.25
Rot. Bonds4

About 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine

1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine (PubChem CID 146359179) has the molecular formula C17H18ClFN3+ and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine
PubChem CID146359179
Molecular FormulaC17H18ClFN3+
Molecular Weight318.80 g/mol
Exact Mass318.12
IUPAC Name1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine
SMILESCNCn1c(C)[n+](Cc2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C17H18ClFN3/c1-12-21(10-13-14(18)6-5-7-15(13)19)16-8-3-4-9-17(16)22(12)11-20-2/h3-9,20H,10-11H2,1-2H3/q+1
InChIKeyATGKRTVXYHAHPA-UHFFFAOYSA-N
XLogP3.25
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4747082
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylquinolin-2-one
CID 39767907
1-[(2-chloro-6-fluorophenyl)methyl]-2-(2-fluorophenyl)benzimidazole
CID 19243364
CID 167462330
CID 167462330
2-benzyl-3-(2-chloro-6-fluorophenyl)-N-methylpropan-1-amine
CID 62529664
2-[(2-chloro-6-fluorophenyl)methyl]-3-(2-fluorophenyl)-N-methylpropan-1-amine
CID 62514397
1-[(2-chloro-6-fluorophenyl)methyl]-2-(methoxymethyl)benzimidazole
CID 718215
2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-(2-methylphenyl)propan-1-ol
CID 106506065
1-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylimidazol-3-ium iodide
CID 167683507
3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 2947354

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine (CID 146359179) is 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine is CNCn1c(C)[n+](Cc2c(F)cccc2Cl)c2ccccc21.
What is the InChIKey of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine?
The InChIKey is ATGKRTVXYHAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN3/c1-12-21(10-13-14(18)6-5-7-15(13)19)16-8-3-4-9-17(16)22(12)11-20-2/h3-9,20H,10-11H2,1-2H3/q+1.
What are the key properties of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine?
1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine has a molecular weight of 318.80 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine is sourced from PubChem (CID 146359179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).