5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole

C14H17BrClFN2S — CID 66087894

IUPAC5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
SMILESCSCC(C)Cn1c(C(C)Cl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H17BrClFN2S/c1-8(7-20-3)6-19-13-5-11(17)10(15)4-12(13)18-14(19)9(2)16/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBDRAAMGKJMKAKC-UHFFFAOYSA-N
MW379.73 g/mol
LogP5.24
Rot. Bonds5

About 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole

5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole (PubChem CID 66087894) has the molecular formula C14H17BrClFN2S and a molecular weight of 379.73 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
PubChem CID66087894
Molecular FormulaC14H17BrClFN2S
Molecular Weight379.73 g/mol
Exact Mass378.00
IUPAC Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
SMILESCSCC(C)Cn1c(C(C)Cl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H17BrClFN2S/c1-8(7-20-3)6-19-13-5-11(17)10(15)4-12(13)18-14(19)9(2)16/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBDRAAMGKJMKAKC-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.73
LogP ≤ 55.24
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)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63960208
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
CID 116738639
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 66087504
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole (CID 66087894) is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole is CSCC(C)Cn1c(C(C)Cl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The InChIKey is BDRAAMGKJMKAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFN2S/c1-8(7-20-3)6-19-13-5-11(17)10(15)4-12(13)18-14(19)9(2)16/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole has a molecular weight of 379.73 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 66087894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).