5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole

C16H21Cl2FN2 — CID 66109853

IUPAC5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole
SMILESCCC(CC)C(C)n1c(C(C)Cl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C16H21Cl2FN2/c1-5-11(6-2)10(4)21-15-8-13(19)12(18)7-14(15)20-16(21)9(3)17/h7-11H,5-6H2,1-4H3
InChIKeyAQVJNNDWCGTJJP-UHFFFAOYSA-N
MW331.26 g/mol
LogP6.13
Rot. Bonds5

About 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole

5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole (PubChem CID 66109853) has the molecular formula C16H21Cl2FN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole
PubChem CID66109853
Molecular FormulaC16H21Cl2FN2
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole
SMILESCCC(CC)C(C)n1c(C(C)Cl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C16H21Cl2FN2/c1-5-11(6-2)10(4)21-15-8-13(19)12(18)7-14(15)20-16(21)9(3)17/h7-11H,5-6H2,1-4H3
InChIKeyAQVJNNDWCGTJJP-UHFFFAOYSA-N
XLogP6.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.26
LogP ≤ 56.13
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-methylpentan-2-yl)benzimidazole
CID 66111793
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-(4-methylpentyl)benzimidazole
CID 66109650
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
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
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
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647
6-bromo-2-(1-chloroethyl)-3-(3-ethylpentan-2-yl)imidazo[4,5-b]pyridine
CID 79302839

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole (CID 66109853) is 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole is CCC(CC)C(C)n1c(C(C)Cl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole?
The InChIKey is AQVJNNDWCGTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2FN2/c1-5-11(6-2)10(4)21-15-8-13(19)12(18)7-14(15)20-16(21)9(3)17/h7-11H,5-6H2,1-4H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole?
5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole has a molecular weight of 331.26 g/mol, XLogP of 6.13, 5 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)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole is sourced from PubChem (CID 66109853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).