3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide

C15H19ClFN3O — CID 62375851

IUPAC3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C15H19ClFN3O/c1-2-8-18-15(21)6-9-20-13-10-11(17)3-4-12(13)19-14(20)5-7-16/h3-4,10H,2,5-9H2,1H3,(H,18,21)
InChIKeyIPNUDDHSDVQJJR-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.87
Rot. Bonds7

About 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide

3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide (PubChem CID 62375851) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
PubChem CID62375851
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)CCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C15H19ClFN3O/c1-2-8-18-15(21)6-9-20-13-10-11(17)3-4-12(13)19-14(20)5-7-16/h3-4,10H,2,5-9H2,1H3,(H,18,21)
InChIKeyIPNUDDHSDVQJJR-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83112604
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346418
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
3-(5-amino-2-ethylbenzimidazol-1-yl)-N-propylpropanamide
CID 62506748
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 115509227
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721
N-(2-aminoethyl)-3-(2-butyl-5,6-difluorobenzimidazol-1-yl)propanamide
CID 82150236
3-amino-N-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119883587
3-(2-amino-6-bromobenzimidazol-1-yl)-N-propylpropanamide
CID 65345248

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide?
The IUPAC name of 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide (CID 62375851) is 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide.
What is the SMILES notation for 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide?
The canonical SMILES for 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide is CCCNC(=O)CCn1c(CCCl)nc2ccc(F)cc21.
What is the InChIKey of 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide?
The InChIKey is IPNUDDHSDVQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-2-8-18-15(21)6-9-20-13-10-11(17)3-4-12(13)19-14(20)5-7-16/h3-4,10H,2,5-9H2,1H3,(H,18,21).
What are the key properties of 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide?
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide has a molecular weight of 311.79 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide is sourced from PubChem (CID 62375851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).