5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole

C13H12BrClF4N2 — CID 115521074

IUPAC5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)c(F)cc2n1CCCC(F)(F)F
InChIInChI=1S/C13H12BrClF4N2/c1-7(15)12-20-10-5-8(14)9(16)6-11(10)21(12)4-2-3-13(17,18)19/h5-7H,2-4H2,1H3
InChIKeyKJVPLIBMVDHTCU-UHFFFAOYSA-N
MW387.60 g/mol
LogP5.58
Rot. Bonds4

About 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole

5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole (PubChem CID 115521074) has the molecular formula C13H12BrClF4N2 and a molecular weight of 387.60 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
PubChem CID115521074
Molecular FormulaC13H12BrClF4N2
Molecular Weight387.60 g/mol
Exact Mass385.98
IUPAC Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)c(F)cc2n1CCCC(F)(F)F
InChIInChI=1S/C13H12BrClF4N2/c1-7(15)12-20-10-5-8(14)9(16)6-11(10)21(12)4-2-3-13(17,18)19/h5-7H,2-4H2,1H3
InChIKeyKJVPLIBMVDHTCU-UHFFFAOYSA-N
XLogP5.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.60
LogP ≤ 55.58
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-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
N-[2-[5-bromo-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]methanesulfonamide
CID 66086336
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methoxyethyl)benzimidazole
CID 116738639
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
2-[2-[6-bromo-2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739068
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 66087504
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole (CID 115521074) is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole is CC(Cl)c1nc2cc(Br)c(F)cc2n1CCCC(F)(F)F.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole?
The InChIKey is KJVPLIBMVDHTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF4N2/c1-7(15)12-20-10-5-8(14)9(16)6-11(10)21(12)4-2-3-13(17,18)19/h5-7H,2-4H2,1H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole?
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole has a molecular weight of 387.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole is sourced from PubChem (CID 115521074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).