1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole

C13H8BrClF2N2S — CID 115509558

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
SMILESFc1cc(F)c2nc(CCl)n(Cc3cc(Br)cs3)c2c1
InChIInChI=1S/C13H8BrClF2N2S/c14-7-1-9(20-6-7)5-19-11-3-8(16)2-10(17)13(11)18-12(19)4-15/h1-3,6H,4-5H2
InChIKeyYKRAOGIOYYDZCO-UHFFFAOYSA-N
MW377.64 g/mol
LogP4.93
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole

1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole (PubChem CID 115509558) has the molecular formula C13H8BrClF2N2S and a molecular weight of 377.64 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
PubChem CID115509558
Molecular FormulaC13H8BrClF2N2S
Molecular Weight377.64 g/mol
Exact Mass375.92
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
SMILESFc1cc(F)c2nc(CCl)n(Cc3cc(Br)cs3)c2c1
InChIInChI=1S/C13H8BrClF2N2S/c14-7-1-9(20-6-7)5-19-11-3-8(16)2-10(17)13(11)18-12(19)4-15/h1-3,6H,4-5H2
InChIKeyYKRAOGIOYYDZCO-UHFFFAOYSA-N
XLogP4.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 54.93
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
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 115509425
2-[[2-(chloromethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115509344
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
CID 65346716
2-(chloromethyl)-4,6-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115509080
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(chloromethyl)-4,6-difluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008907
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole (CID 115509558) is 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole is Fc1cc(F)c2nc(CCl)n(Cc3cc(Br)cs3)c2c1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole?
The InChIKey is YKRAOGIOYYDZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2S/c14-7-1-9(20-6-7)5-19-11-3-8(16)2-10(17)13(11)18-12(19)4-15/h1-3,6H,4-5H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole?
1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole has a molecular weight of 377.64 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole is sourced from PubChem (CID 115509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).