2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide

C14H16ClF2N3O — CID 62533721

IUPAC2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H16ClF2N3O/c1-2-7-18-12(21)8-20-11(5-6-15)19-10-4-3-9(16)13(17)14(10)20/h3-4H,2,5-8H2,1H3,(H,18,21)
InChIKeyPISNXZLVAZVVIJ-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide

2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide (PubChem CID 62533721) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
PubChem CID62533721
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H16ClF2N3O/c1-2-7-18-12(21)8-20-11(5-6-15)19-10-4-3-9(16)13(17)14(10)20/h3-4H,2,5-8H2,1H3,(H,18,21)
InChIKeyPISNXZLVAZVVIJ-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.62
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

2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62533911
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 115509227
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79301647
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide (CID 62533721) is 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide?
The InChIKey is PISNXZLVAZVVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-2-7-18-12(21)8-20-11(5-6-15)19-10-4-3-9(16)13(17)14(10)20/h3-4H,2,5-8H2,1H3,(H,18,21).
What are the key properties of 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide?
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide has a molecular weight of 315.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide is sourced from PubChem (CID 62533721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).