5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole

C14H17Cl2FN4 — CID 83018618

IUPAC5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(F)cc2n1N1CCN(C)CC1
InChIInChI=1S/C14H17Cl2FN4/c1-9(15)14-18-12-7-10(16)11(17)8-13(12)21(14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3
InChIKeyOZHIVHWJJSKDGA-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.01
Rot. Bonds2

About 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole (PubChem CID 83018618) has the molecular formula C14H17Cl2FN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole
PubChem CID83018618
Molecular FormulaC14H17Cl2FN4
Molecular Weight331.22 g/mol
Exact Mass330.08
IUPAC Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(F)cc2n1N1CCN(C)CC1
InChIInChI=1S/C14H17Cl2FN4/c1-9(15)14-18-12-7-10(16)11(17)8-13(12)21(14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3
InChIKeyOZHIVHWJJSKDGA-UHFFFAOYSA-N
XLogP3.01
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
CID 83018640
6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 83017147
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2-methylcyclopropyl)benzimidazole
CID 66110630
2-(1-chloroethyl)-5-fluoro-1-piperidin-1-ylbenzimidazole
CID 83018003
5,6-dichloro-1-(4-methylpiperazin-1-yl)benzimidazol-2-amine
CID 83017965
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
CID 66111793
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole (CID 83018618) is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole is CC(Cl)c1nc2cc(Cl)c(F)cc2n1N1CCN(C)CC1.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole?
The InChIKey is OZHIVHWJJSKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN4/c1-9(15)14-18-12-7-10(16)11(17)8-13(12)21(14)20-5-3-19(2)4-6-20/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole?
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole has a molecular weight of 331.22 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpiperazin-1-yl)benzimidazole is sourced from PubChem (CID 83018618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).