2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide

C15H19ClFN3O — CID 103593940

IUPAC2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H19ClFN3O/c1-4-19(5-2)15(21)9-20-13-6-10(3)11(17)7-12(13)18-14(20)8-16/h6-7H,4-5,8-9H2,1-3H3
InChIKeyNCZJWQFOPYIPBV-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.09
Rot. Bonds5

About 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide

2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide (PubChem CID 103593940) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
PubChem CID103593940
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H19ClFN3O/c1-4-19(5-2)15(21)9-20-13-6-10(3)11(17)7-12(13)18-14(20)8-16/h6-7H,4-5,8-9H2,1-3H3
InChIKeyNCZJWQFOPYIPBV-UHFFFAOYSA-N
XLogP3.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
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)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381
2-(2-amino-5,6-difluorobenzimidazol-1-yl)-N,N-diethylacetamide
CID 82359120
1-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 103593564
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
CID 103593989
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide
CID 114134878
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 103593869
5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 103593596
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
CID 66082419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide (CID 103593940) is 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1c(CCl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide?
The InChIKey is NCZJWQFOPYIPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-4-19(5-2)15(21)9-20-13-6-10(3)11(17)7-12(13)18-14(20)8-16/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide?
2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide has a molecular weight of 311.79 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 103593940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).