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

C16H13ClF2N2 — CID 63547243

IUPAC2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-n2c(C(C)Cl)nc3ccc(F)c(F)c32)c1
InChIInChI=1S/C16H13ClF2N2/c1-9-4-3-5-11(8-9)21-15-13(20-16(21)10(2)17)7-6-12(18)14(15)19/h3-8,10H,1-2H3
InChIKeyYUQGTXPPWGMCCM-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.91
Rot. Bonds2

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

2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole (PubChem CID 63547243) has the molecular formula C16H13ClF2N2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
PubChem CID63547243
Molecular FormulaC16H13ClF2N2
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-n2c(C(C)Cl)nc3ccc(F)c(F)c32)c1
InChIInChI=1S/C16H13ClF2N2/c1-9-4-3-5-11(8-9)21-15-13(20-16(21)10(2)17)7-6-12(18)14(15)19/h3-8,10H,1-2H3
InChIKeyYUQGTXPPWGMCCM-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole
CID 66110811
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole
CID 66088494
1-(2-bromophenyl)-2-(1-chloroethyl)-6,7-difluorobenzimidazole
CID 63547596
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
CID 102806405
6-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 115471164
2-(1-chloroethyl)-1-(3,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552926
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole
CID 115552861
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-fluoro-6-methylbenzimidazole
CID 103593289
1-(3-bromo-4-fluorophenyl)-2-(1-chloroethyl)-6-methylbenzimidazole
CID 104780064
2-(1-chloroethyl)-3-(2,3-difluorophenyl)-6-methylimidazo[4,5-b]pyridine
CID 79279103
2-(1-chloroethyl)-5-fluoro-1-(3-fluorophenyl)-6-methylbenzimidazole
CID 103593292

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole (CID 63547243) is 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole is Cc1cccc(-n2c(C(C)Cl)nc3ccc(F)c(F)c32)c1.
What is the InChIKey of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole?
The InChIKey is YUQGTXPPWGMCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2/c1-9-4-3-5-11(8-9)21-15-13(20-16(21)10(2)17)7-6-12(18)14(15)19/h3-8,10H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole?
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole has a molecular weight of 306.74 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole is sourced from PubChem (CID 63547243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).