2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole

C14H11ClF2N2S — CID 115509425

IUPAC2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3c(F)cc(F)cc32)s1
InChIInChI=1S/C14H11ClF2N2S/c1-8-2-3-10(20-8)7-19-12-5-9(16)4-11(17)14(12)18-13(19)6-15/h2-5H,6-7H2,1H3
InChIKeyCKJYARMMMWNZGK-UHFFFAOYSA-N
MW312.77 g/mol
LogP4.47
Rot. Bonds3

About 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole

2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole (PubChem CID 115509425) has the molecular formula C14H11ClF2N2S and a molecular weight of 312.77 g/mol. Its IUPAC name is 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
PubChem CID115509425
Molecular FormulaC14H11ClF2N2S
Molecular Weight312.77 g/mol
Exact Mass312.03
IUPAC Name2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3c(F)cc(F)cc32)s1
InChIInChI=1S/C14H11ClF2N2S/c1-8-2-3-10(20-8)7-19-12-5-9(16)4-11(17)14(12)18-13(19)6-15/h2-5H,6-7H2,1H3
InChIKeyCKJYARMMMWNZGK-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 54.47
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)-4,6-difluoro-1-(thiophen-2-ylmethyl)benzimidazole
CID 113325666
1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509558
2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115509344
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(chloromethyl)-4,6-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115509080
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554
2-(chloromethyl)-4,6-difluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008907
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
2-(chloromethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-6-methylbenzimidazole
CID 103593765

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole (CID 115509425) is 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole is Cc1ccc(Cn2c(CCl)nc3c(F)cc(F)cc32)s1.
What is the InChIKey of 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is CKJYARMMMWNZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2S/c1-8-2-3-10(20-8)7-19-12-5-9(16)4-11(17)14(12)18-13(19)6-15/h2-5H,6-7H2,1H3.
What are the key properties of 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 312.77 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 115509425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).