2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole

C16H16ClFN2S — CID 62376873

IUPAC2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
SMILESCc1cc(C(C)n2c(CCl)nc3ccc(F)cc32)c(C)s1
InChIInChI=1S/C16H16ClFN2S/c1-9-6-13(11(3)21-9)10(2)20-15-7-12(18)4-5-14(15)19-16(20)8-17/h4-7,10H,8H2,1-3H3
InChIKeyZTZSKVPTCKDRCC-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.20
Rot. Bonds3

About 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole

2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole (PubChem CID 62376873) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
PubChem CID62376873
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
SMILESCc1cc(C(C)n2c(CCl)nc3ccc(F)cc32)c(C)s1
InChIInChI=1S/C16H16ClFN2S/c1-9-6-13(11(3)21-9)10(2)20-15-7-12(18)4-5-14(15)19-16(20)8-17/h4-7,10H,8H2,1-3H3
InChIKeyZTZSKVPTCKDRCC-UHFFFAOYSA-N
XLogP5.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.20
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)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
2-(chloromethyl)-6-fluoro-1-(1-pyridin-2-ylethyl)benzimidazole
CID 62378078
2-(chloromethyl)-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 79294950
1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
CID 63546319
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352
2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554
2-(chloromethyl)-5-fluoro-1-(1-phenylethyl)benzimidazole
CID 43660125
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
CID 113457934
6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
CID 115471272
2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole
CID 62378429
2-(2-chloroethyl)-6-fluoro-1-[1-(furan-2-yl)ethyl]benzimidazole
CID 62376171

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole (CID 62376873) is 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole is Cc1cc(C(C)n2c(CCl)nc3ccc(F)cc32)c(C)s1.
What is the InChIKey of 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole?
The InChIKey is ZTZSKVPTCKDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c1-9-6-13(11(3)21-9)10(2)20-15-7-12(18)4-5-14(15)19-16(20)8-17/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole?
2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole has a molecular weight of 322.84 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole is sourced from PubChem (CID 62376873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).