1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole

C14H10BrClF2N2S — CID 115509554

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1Cc1ccc(Br)s1
InChIInChI=1S/C14H10BrClF2N2S/c1-7(16)14-19-13-10(18)4-8(17)5-11(13)20(14)6-9-2-3-12(15)21-9/h2-5,7H,6H2,1H3
InChIKeyMZEJKKOLPWIQNR-UHFFFAOYSA-N
MW391.67 g/mol
LogP5.49
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole

1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole (PubChem CID 115509554) has the molecular formula C14H10BrClF2N2S and a molecular weight of 391.67 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
PubChem CID115509554
Molecular FormulaC14H10BrClF2N2S
Molecular Weight391.67 g/mol
Exact Mass389.94
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1Cc1ccc(Br)s1
InChIInChI=1S/C14H10BrClF2N2S/c1-7(16)14-19-13-10(18)4-8(17)5-11(13)20(14)6-9-2-3-12(15)21-9/h2-5,7H,6H2,1H3
InChIKeyMZEJKKOLPWIQNR-UHFFFAOYSA-N
XLogP5.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.67
LogP ≤ 55.49
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-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-(chloromethyl)-4,6-difluoro-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 115509425
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
1-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 106038122
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509558
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005420

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole (CID 115509554) is 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole is CC(Cl)c1nc2c(F)cc(F)cc2n1Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole?
The InChIKey is MZEJKKOLPWIQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2N2S/c1-7(16)14-19-13-10(18)4-8(17)5-11(13)20(14)6-9-2-3-12(15)21-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole?
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole has a molecular weight of 391.67 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole is sourced from PubChem (CID 115509554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).