4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole

C13H13Cl2F3N2 — CID 104838552

IUPAC4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESFC(F)(F)CCCn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H13Cl2F3N2/c14-7-5-11-19-12-9(15)3-1-4-10(12)20(11)8-2-6-13(16,17)18/h1,3-4H,2,5-8H2
InChIKeyLAABUWABDMEZPI-UHFFFAOYSA-N
MW325.16 g/mol
LogP4.81
Rot. Bonds5

About 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole

4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole (PubChem CID 104838552) has the molecular formula C13H13Cl2F3N2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
PubChem CID104838552
Molecular FormulaC13H13Cl2F3N2
Molecular Weight325.16 g/mol
Exact Mass324.04
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESFC(F)(F)CCCn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C13H13Cl2F3N2/c14-7-5-11-19-12-9(15)3-1-4-10(12)20(11)8-2-6-13(16,17)18/h1,3-4H,2,5-8H2
InChIKeyLAABUWABDMEZPI-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 54.81
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

2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
7-chloro-2-(2-chloroethyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521089
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684
4-chloro-2-(2-chloroethyl)-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216958
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 104837980
2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106432078
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole (CID 104838552) is 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole is FC(F)(F)CCCn1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
The InChIKey is LAABUWABDMEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F3N2/c14-7-5-11-19-12-9(15)3-1-4-10(12)20(11)8-2-6-13(16,17)18/h1,3-4H,2,5-8H2.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole has a molecular weight of 325.16 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole is sourced from PubChem (CID 104838552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).