5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole

C14H17BrClFN2O — CID 66087122

IUPAC5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole
SMILESCCOCC(C)n1c(C(C)Cl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H17BrClFN2O/c1-4-20-7-8(2)19-13-6-11(17)10(15)5-12(13)18-14(19)9(3)16/h5-6,8-9H,4,7H2,1-3H3
InChIKeySIDIIDSHCBBYCT-UHFFFAOYSA-N
MW363.66 g/mol
LogP4.84
Rot. Bonds5

About 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole

5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole (PubChem CID 66087122) has the molecular formula C14H17BrClFN2O and a molecular weight of 363.66 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole
PubChem CID66087122
Molecular FormulaC14H17BrClFN2O
Molecular Weight363.66 g/mol
Exact Mass362.02
IUPAC Name5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole
SMILESCCOCC(C)n1c(C(C)Cl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H17BrClFN2O/c1-4-20-7-8(2)19-13-6-11(17)10(15)5-12(13)18-14(19)9(3)16/h5-6,8-9H,4,7H2,1-3H3
InChIKeySIDIIDSHCBBYCT-UHFFFAOYSA-N
XLogP4.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
5-bromo-2-(1-chloroethyl)-1-(1-cyclopropylethyl)-6-fluorobenzimidazole
CID 66088892
5-bromo-2-(1-chloroethyl)-1-(1-cyclopentylethyl)-6-fluorobenzimidazole
CID 66087724
5-chloro-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazol-2-amine
CID 66078137
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
CID 66111793
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 66110641
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole (CID 66087122) is 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole is CCOCC(C)n1c(C(C)Cl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole?
The InChIKey is SIDIIDSHCBBYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFN2O/c1-4-20-7-8(2)19-13-6-11(17)10(15)5-12(13)18-14(19)9(3)16/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole?
5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole has a molecular weight of 363.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole is sourced from PubChem (CID 66087122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).