2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine

C15H21ClFN3O — CID 62844720

IUPAC2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
SMILESCOCCN(C)CCn1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C15H21ClFN3O/c1-11(16)15-18-14-12(17)5-4-6-13(14)20(15)8-7-19(2)9-10-21-3/h4-6,11H,7-10H2,1-3H3
InChIKeyZMKAAWGTLLLHQB-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.05
Rot. Bonds7

About 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine

2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine (PubChem CID 62844720) has the molecular formula C15H21ClFN3O and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
PubChem CID62844720
Molecular FormulaC15H21ClFN3O
Molecular Weight313.80 g/mol
Exact Mass313.14
IUPAC Name2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
SMILESCOCCN(C)CCn1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C15H21ClFN3O/c1-11(16)15-18-14-12(17)5-4-6-13(14)20(15)8-7-19(2)9-10-21-3/h4-6,11H,7-10H2,1-3H3
InChIKeyZMKAAWGTLLLHQB-UHFFFAOYSA-N
XLogP3.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82943672
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 61461290
2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
CID 106005319
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999
1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790347
2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414370

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The IUPAC name of 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine (CID 62844720) is 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine.
What is the SMILES notation for 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The canonical SMILES for 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine is COCCN(C)CCn1c(C(C)Cl)nc2c(F)cccc21.
What is the InChIKey of 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The InChIKey is ZMKAAWGTLLLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O/c1-11(16)15-18-14-12(17)5-4-6-13(14)20(15)8-7-19(2)9-10-21-3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine has a molecular weight of 313.80 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine is sourced from PubChem (CID 62844720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).