2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine

C15H21ClFN3O — CID 62845041

IUPAC2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
SMILESCOCCN(C)CCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C15H21ClFN3O/c1-19(9-10-21-2)7-8-20-14-11-12(17)3-4-13(14)18-15(20)5-6-16/h3-4,11H,5-10H2,1-2H3
InChIKeyVRGFDEMYCGBSKG-UHFFFAOYSA-N
MW313.80 g/mol
LogP2.53
Rot. Bonds8

About 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine

2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine (PubChem CID 62845041) has the molecular formula C15H21ClFN3O and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
PubChem CID62845041
Molecular FormulaC15H21ClFN3O
Molecular Weight313.80 g/mol
Exact Mass313.14
IUPAC Name2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
SMILESCOCCN(C)CCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C15H21ClFN3O/c1-19(9-10-21-2)7-8-20-14-11-12(17)3-4-13(14)18-15(20)5-6-16/h3-4,11H,5-10H2,1-2H3
InChIKeyVRGFDEMYCGBSKG-UHFFFAOYSA-N
XLogP2.53
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 52.53
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-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83112604
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 115322997
5-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420320
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(2-chloroethyl)-1-(3-cyclopentylpropyl)-6-fluorobenzimidazole
CID 106005321
6-bromo-1-[2-[2-methoxyethyl(methyl)amino]ethyl]benzimidazol-2-amine
CID 65344674
2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole
CID 62377393
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 62376867

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The IUPAC name of 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine (CID 62845041) is 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine.
What is the SMILES notation for 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The canonical SMILES for 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine is COCCN(C)CCn1c(CCCl)nc2ccc(F)cc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The InChIKey is VRGFDEMYCGBSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O/c1-19(9-10-21-2)7-8-20-14-11-12(17)3-4-13(14)18-15(20)5-6-16/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine has a molecular weight of 313.80 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine is sourced from PubChem (CID 62845041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).