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

C15H19Cl2FN2 — CID 66111793

IUPAC5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
SMILESCCC(C)C(C)n1c(C(C)Cl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H19Cl2FN2/c1-5-8(2)10(4)20-14-7-12(18)11(17)6-13(14)19-15(20)9(3)16/h6-10H,5H2,1-4H3
InChIKeySSQKXAVTQKFFMJ-UHFFFAOYSA-N
MW317.24 g/mol
LogP5.74
Rot. Bonds4

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

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole (PubChem CID 66111793) has the molecular formula C15H19Cl2FN2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
PubChem CID66111793
Molecular FormulaC15H19Cl2FN2
Molecular Weight317.24 g/mol
Exact Mass316.09
IUPAC Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
SMILESCCC(C)C(C)n1c(C(C)Cl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H19Cl2FN2/c1-5-8(2)10(4)20-14-7-12(18)11(17)6-13(14)19-15(20)9(3)16/h6-10H,5H2,1-4H3
InChIKeySSQKXAVTQKFFMJ-UHFFFAOYSA-N
XLogP5.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.24
LogP ≤ 55.74
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)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole
CID 66109853
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 66110641
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole
CID 66087122
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
CID 66112200
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2-methylcyclopropyl)benzimidazole
CID 66110630

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole (CID 66111793) is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole is CCC(C)C(C)n1c(C(C)Cl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole?
The InChIKey is SSQKXAVTQKFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2/c1-5-8(2)10(4)20-14-7-12(18)11(17)6-13(14)19-15(20)9(3)16/h6-10H,5H2,1-4H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole?
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole has a molecular weight of 317.24 g/mol, XLogP of 5.74, 4 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-methylpentan-2-yl)benzimidazole is sourced from PubChem (CID 66111793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).