2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole

C15H13ClF2N2S — CID 62843693

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole
SMILESCC(c1ccsc1)n1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H13ClF2N2S/c1-9(10-5-7-21-8-10)20-13(4-6-16)19-12-3-2-11(17)14(18)15(12)20/h2-3,5,7-9H,4,6H2,1H3
InChIKeyMXKHRTVKXGKKQZ-UHFFFAOYSA-N
MW326.80 g/mol
LogP4.77
Rot. Bonds4

About 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole (PubChem CID 62843693) has the molecular formula C15H13ClF2N2S and a molecular weight of 326.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole
PubChem CID62843693
Molecular FormulaC15H13ClF2N2S
Molecular Weight326.80 g/mol
Exact Mass326.05
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole
SMILESCC(c1ccsc1)n1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C15H13ClF2N2S/c1-9(10-5-7-21-8-10)20-13(4-6-16)19-12-3-2-11(17)14(18)15(12)20/h2-3,5,7-9H,4,6H2,1H3
InChIKeyMXKHRTVKXGKKQZ-UHFFFAOYSA-N
XLogP4.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 54.77
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-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
CID 62532235
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
CID 63836263
2-(2-chloroethyl)-4-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843511
2-(2-chloroethyl)-5-methyl-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843335
5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 66112395
2-(chloromethyl)-6,7-difluoro-1-(1-pyridin-3-ylethyl)benzimidazole
CID 62533559
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole (CID 62843693) is 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole is CC(c1ccsc1)n1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
The InChIKey is MXKHRTVKXGKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2S/c1-9(10-5-7-21-8-10)20-13(4-6-16)19-12-3-2-11(17)14(18)15(12)20/h2-3,5,7-9H,4,6H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole has a molecular weight of 326.80 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-difluoro-1-(1-thiophen-3-ylethyl)benzimidazole is sourced from PubChem (CID 62843693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).