3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide

C15H17ClFN3O — CID 103593840

IUPAC3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
SMILESCc1cc2c(cc1F)nc(CCl)n2CCC(=O)NC1CC1
InChIInChI=1S/C15H17ClFN3O/c1-9-6-13-12(7-11(9)17)19-14(8-16)20(13)5-4-15(21)18-10-2-3-10/h6-7,10H,2-5,8H2,1H3,(H,18,21)
InChIKeyHKWBAVIXXOTWTA-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide

3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide (PubChem CID 103593840) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
PubChem CID103593840
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
SMILESCc1cc2c(cc1F)nc(CCl)n2CCC(=O)NC1CC1
InChIInChI=1S/C15H17ClFN3O/c1-9-6-13-12(7-11(9)17)19-14(8-16)20(13)5-4-15(21)18-10-2-3-10/h6-7,10H,2-5,8H2,1H3,(H,18,21)
InChIKeyHKWBAVIXXOTWTA-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.89
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-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
3-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 103593026
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 116738808
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79378569
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
CID 103593989
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 116738415
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
4-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-cyclopropylbutanamide
CID 79379611
2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
CID 103593940

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide?
The IUPAC name of 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide (CID 103593840) is 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide is Cc1cc2c(cc1F)nc(CCl)n2CCC(=O)NC1CC1.
What is the InChIKey of 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide?
The InChIKey is HKWBAVIXXOTWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-9-6-13-12(7-11(9)17)19-14(8-16)20(13)5-4-15(21)18-10-2-3-10/h6-7,10H,2-5,8H2,1H3,(H,18,21).
What are the key properties of 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide?
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide has a molecular weight of 309.77 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 103593840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).