2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole

C15H14ClFN2S — CID 106005367

IUPAC2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
SMILESCCc1ccc(Cn2c(CCl)nc3cc(F)ccc32)s1
InChIInChI=1S/C15H14ClFN2S/c1-2-11-4-5-12(20-11)9-19-14-6-3-10(17)7-13(14)18-15(19)8-16/h3-7H,2,8-9H2,1H3
InChIKeyQAAWYROFMDBKJM-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.59
Rot. Bonds4

About 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole

2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole (PubChem CID 106005367) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
PubChem CID106005367
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
SMILESCCc1ccc(Cn2c(CCl)nc3cc(F)ccc32)s1
InChIInChI=1S/C15H14ClFN2S/c1-2-11-4-5-12(20-11)9-19-14-6-3-10(17)7-13(14)18-15(19)8-16/h3-7H,2,8-9H2,1H3
InChIKeyQAAWYROFMDBKJM-UHFFFAOYSA-N
XLogP4.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.59
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)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005364
6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005408
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381
2-(chloromethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-6-methylbenzimidazole
CID 103593765
1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66082262
2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole
CID 61029065
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
2-(chloromethyl)-6-fluoro-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 62523736

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole (CID 106005367) is 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole is CCc1ccc(Cn2c(CCl)nc3cc(F)ccc32)s1.
What is the InChIKey of 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole?
The InChIKey is QAAWYROFMDBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-2-11-4-5-12(20-11)9-19-14-6-3-10(17)7-13(14)18-15(19)8-16/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole?
2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole has a molecular weight of 308.81 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole is sourced from PubChem (CID 106005367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).