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

C16H21Cl2FN2 — CID 83142345

IUPAC5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(F)cc2n1CC(C)C(C)(C)C
InChIInChI=1S/C16H21Cl2FN2/c1-9(16(3,4)5)8-21-14-7-12(19)11(18)6-13(14)20-15(21)10(2)17/h6-7,9-10H,8H2,1-5H3
InChIKeyZRQLHYDEHADULI-UHFFFAOYSA-N
MW331.26 g/mol
LogP5.81
Rot. Bonds3

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

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole (PubChem CID 83142345) has the molecular formula C16H21Cl2FN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
PubChem CID83142345
Molecular FormulaC16H21Cl2FN2
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Cl)c(F)cc2n1CC(C)C(C)(C)C
InChIInChI=1S/C16H21Cl2FN2/c1-9(16(3,4)5)8-21-14-7-12(19)11(18)6-13(14)20-15(21)10(2)17/h6-7,9-10H,8H2,1-5H3
InChIKeyZRQLHYDEHADULI-UHFFFAOYSA-N
XLogP5.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.26
LogP ≤ 55.81
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

6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83144293
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 66112587
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
CID 66112200
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole (CID 83142345) is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole is CC(Cl)c1nc2cc(Cl)c(F)cc2n1CC(C)C(C)(C)C.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole?
The InChIKey is ZRQLHYDEHADULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2FN2/c1-9(16(3,4)5)8-21-14-7-12(19)11(18)6-13(14)20-15(21)10(2)17/h6-7,9-10H,8H2,1-5H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole?
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole has a molecular weight of 331.26 g/mol, XLogP of 5.81, 3 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-(2,3,3-trimethylbutyl)benzimidazole is sourced from PubChem (CID 83142345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).