5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole

C16H13Cl2FN2 — CID 66110811

IUPAC5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-n2c(C(C)Cl)nc3cc(Cl)c(F)cc32)c1
InChIInChI=1S/C16H13Cl2FN2/c1-9-4-3-5-11(6-9)21-15-8-13(19)12(18)7-14(15)20-16(21)10(2)17/h3-8,10H,1-2H3
InChIKeyDMMRPOFHCHWYGG-UHFFFAOYSA-N
MW323.20 g/mol
LogP5.43
Rot. Bonds2

About 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole (PubChem CID 66110811) has the molecular formula C16H13Cl2FN2 and a molecular weight of 323.20 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole
PubChem CID66110811
Molecular FormulaC16H13Cl2FN2
Molecular Weight323.20 g/mol
Exact Mass322.04
IUPAC Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-n2c(C(C)Cl)nc3cc(Cl)c(F)cc32)c1
InChIInChI=1S/C16H13Cl2FN2/c1-9-4-3-5-11(6-9)21-15-8-13(19)12(18)7-14(15)20-16(21)10(2)17/h3-8,10H,1-2H3
InChIKeyDMMRPOFHCHWYGG-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.20
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole (CID 66110811) is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole is Cc1cccc(-n2c(C(C)Cl)nc3cc(Cl)c(F)cc32)c1.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole?
The InChIKey is DMMRPOFHCHWYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2/c1-9-4-3-5-11(6-9)21-15-8-13(19)12(18)7-14(15)20-16(21)10(2)17/h3-8,10H,1-2H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole?
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole has a molecular weight of 323.20 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole is sourced from PubChem (CID 66110811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).