N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide

C12H13ClFN3O — CID 62376522

IUPACN-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C12H13ClFN3O/c1-8(18)15-4-5-17-11-6-9(14)2-3-10(11)16-12(17)7-13/h2-3,6H,4-5,7H2,1H3,(H,15,18)
InChIKeyOFCPYSUHMJKXGC-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.05
Rot. Bonds4

About N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide

N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide (PubChem CID 62376522) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
PubChem CID62376522
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC NameN-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C12H13ClFN3O/c1-8(18)15-4-5-17-11-6-9(14)2-3-10(11)16-12(17)7-13/h2-3,6H,4-5,7H2,1H3,(H,15,18)
InChIKeyOFCPYSUHMJKXGC-UHFFFAOYSA-N
XLogP2.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.05
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

N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
CID 104715458
3-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83112604
2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62376716
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62377036
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
3-[2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83115200
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole
CID 113490678
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide (CID 62376522) is N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide is CC(=O)NCCn1c(CCl)nc2ccc(F)cc21.
What is the InChIKey of N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide?
The InChIKey is OFCPYSUHMJKXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-8(18)15-4-5-17-11-6-9(14)2-3-10(11)16-12(17)7-13/h2-3,6H,4-5,7H2,1H3,(H,15,18).
What are the key properties of N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide?
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide has a molecular weight of 269.71 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 62376522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).