2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole

C13H16ClFN2OS — CID 113490678

IUPAC2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole
SMILESCC(CCn1c(CCl)nc2ccc(F)cc21)S(C)=O
InChIInChI=1S/C13H16ClFN2OS/c1-9(19(2)18)5-6-17-12-7-10(15)3-4-11(12)16-13(17)8-14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXABWWPYCJDWTPO-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.07
Rot. Bonds5

About 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole (PubChem CID 113490678) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole
PubChem CID113490678
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC Name2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole
SMILESCC(CCn1c(CCl)nc2ccc(F)cc21)S(C)=O
InChIInChI=1S/C13H16ClFN2OS/c1-9(19(2)18)5-6-17-12-7-10(15)3-4-11(12)16-13(17)8-14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXABWWPYCJDWTPO-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.07
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-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62377036
6-chloro-2-(chloromethyl)-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484388
N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole
CID 104591930
2-(chloromethyl)-1-[2-(4-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 63545395
2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
CID 107817097
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole (CID 113490678) is 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole is CC(CCn1c(CCl)nc2ccc(F)cc21)S(C)=O.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole?
The InChIKey is XABWWPYCJDWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c1-9(19(2)18)5-6-17-12-7-10(15)3-4-11(12)16-13(17)8-14/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole has a molecular weight of 302.80 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(3-methylsulfinylbutyl)benzimidazole is sourced from PubChem (CID 113490678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).