3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide

C12H12Cl2FN3O — CID 66110041

IUPAC3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H12Cl2FN3O/c1-16-12(19)2-3-18-10-5-8(15)7(14)4-9(10)17-11(18)6-13/h4-5H,2-3,6H2,1H3,(H,16,19)
InChIKeyIGRLEELOCRUKTA-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.70
Rot. Bonds4

About 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide

3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide (PubChem CID 66110041) has the molecular formula C12H12Cl2FN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
PubChem CID66110041
Molecular FormulaC12H12Cl2FN3O
Molecular Weight304.15 g/mol
Exact Mass303.03
IUPAC Name3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C12H12Cl2FN3O/c1-16-12(19)2-3-18-10-5-8(15)7(14)4-9(10)17-11(18)6-13/h4-5H,2-3,6H2,1H3,(H,16,19)
InChIKeyIGRLEELOCRUKTA-UHFFFAOYSA-N
XLogP2.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.70
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-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
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
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346418
N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
CID 106003080
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
CID 83115130

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide (CID 66110041) is 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide is CNC(=O)CCn1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is IGRLEELOCRUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3O/c1-16-12(19)2-3-18-10-5-8(15)7(14)4-9(10)17-11(18)6-13/h4-5H,2-3,6H2,1H3,(H,16,19).
What are the key properties of 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide?
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 304.15 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 66110041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).