2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide

C13H12Cl2FN3O — CID 66111401

IUPAC2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
SMILESO=C(Cn1c(CCl)nc2cc(Cl)c(F)cc21)NC1CC1
InChIInChI=1S/C13H12Cl2FN3O/c14-5-12-18-10-3-8(15)9(16)4-11(10)19(12)6-13(20)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,20)
InChIKeyKHFTUDVBNLDVEX-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.85
Rot. Bonds4

About 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide

2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide (PubChem CID 66111401) has the molecular formula C13H12Cl2FN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
PubChem CID66111401
Molecular FormulaC13H12Cl2FN3O
Molecular Weight316.16 g/mol
Exact Mass315.03
IUPAC Name2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
SMILESO=C(Cn1c(CCl)nc2cc(Cl)c(F)cc21)NC1CC1
InChIInChI=1S/C13H12Cl2FN3O/c14-5-12-18-10-3-8(15)9(16)4-11(10)19(12)6-13(20)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,20)
InChIKeyKHFTUDVBNLDVEX-UHFFFAOYSA-N
XLogP2.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.85
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-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 116738808
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
2-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]-N-cyclopropylacetamide
CID 79292582
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide
CID 20585754
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-N-cyclopropylacetamide
CID 62595456
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 82770860
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide (CID 66111401) is 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide is O=C(Cn1c(CCl)nc2cc(Cl)c(F)cc21)NC1CC1.
What is the InChIKey of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
The InChIKey is KHFTUDVBNLDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O/c14-5-12-18-10-3-8(15)9(16)4-11(10)19(12)6-13(20)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,20).
What are the key properties of 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide has a molecular weight of 316.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 66111401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).