6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole

C12H13BrClFN2O — CID 116738639

IUPAC6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(C(C)Cl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2O/c1-7(14)12-16-10-6-9(15)8(13)5-11(10)17(12)3-4-18-2/h5-7H,3-4H2,1-2H3
InChIKeyVYUGVHVLRSJUNH-UHFFFAOYSA-N
MW335.60 g/mol
LogP3.88
Rot. Bonds4

About 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole

6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole (PubChem CID 116738639) has the molecular formula C12H13BrClFN2O and a molecular weight of 335.60 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
PubChem CID116738639
Molecular FormulaC12H13BrClFN2O
Molecular Weight335.60 g/mol
Exact Mass333.99
IUPAC Name6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(C(C)Cl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2O/c1-7(14)12-16-10-6-9(15)8(13)5-11(10)17(12)3-4-18-2/h5-7H,3-4H2,1-2H3
InChIKeyVYUGVHVLRSJUNH-UHFFFAOYSA-N
XLogP3.88
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.60
LogP ≤ 53.88
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

6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
CID 63598588

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole (CID 116738639) is 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole is COCCn1c(C(C)Cl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole?
The InChIKey is VYUGVHVLRSJUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O/c1-7(14)12-16-10-6-9(15)8(13)5-11(10)17(12)3-4-18-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole?
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole has a molecular weight of 335.60 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole is sourced from PubChem (CID 116738639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).