5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid

C16H18BrF3N2O3 — CID 118093645

IUPAC5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCCn1cnc2cc(Br)c(OCC3CCC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17BrN2O.C2HF3O2/c1-2-17-9-16-12-6-11(15)14(7-13(12)17)18-8-10-4-3-5-10;3-2(4,5)1(6)7/h6-7,9-10H,2-5,8H2,1H3;(H,6,7)
InChIKeyWTGUIGYCOBUUSP-UHFFFAOYSA-N
MW423.23 g/mol
LogP4.63
Rot. Bonds4

About 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid

5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 118093645) has the molecular formula C16H18BrF3N2O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid
PubChem CID118093645
Molecular FormulaC16H18BrF3N2O3
Molecular Weight423.23 g/mol
Exact Mass422.05
IUPAC Name5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCCn1cnc2cc(Br)c(OCC3CCC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17BrN2O.C2HF3O2/c1-2-17-9-16-12-6-11(15)14(7-13(12)17)18-8-10-4-3-5-10;3-2(4,5)1(6)7/h6-7,9-10H,2-5,8H2,1H3;(H,6,7)
InChIKeyWTGUIGYCOBUUSP-UHFFFAOYSA-N
XLogP4.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Substituted 1-Phenylbenzimidazole 32
CID 5328522
[2-Bromo-5-fluoro-4-(5-phenylmethoxybenzimidazol-1-yl)phenyl]methyl acetate
CID 67174349
[2-Bromo-4-(5-butoxybenzimidazol-1-yl)-5-fluorophenyl]methyl acetate
CID 68342145
N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
CID 70975439
6-Bromo-1-[(3-fluorophenyl)methyl]-5-methoxybenzimidazole
CID 90415326
methyl 3-[6-bromo-5-(cyclobutylmethoxy)-1H-benzimidazol-2-yl]propanoate;2,2,2-trifluoroacetic acid
CID 118093625
6-bromo-5-(2,4-difluorophenoxy)-1-(tetrahydro-2H-pyran-2-yl)-1H-benzimidazole
CID 118093631
6-Bromo-5-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118093641
5-bromo-6-(2,4-difluorophenoxy)-1-(tetrahydro-2H-pyran-2-yl)-1H-benzimidazole
CID 118093667
6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 118110319
5-Bromo-6-(2,3-difluorophenoxy)-1-(oxan-2-yl)benzimidazole
CID 118110355
6-Bromo-1-(cyclopropylmethyl)-5-(trifluoromethoxy)benzimidazole
CID 122687979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid (CID 118093645) is 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid is CCn1cnc2cc(Br)c(OCC3CCC3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is WTGUIGYCOBUUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O.C2HF3O2/c1-2-17-9-16-12-6-11(15)14(7-13(12)17)18-8-10-4-3-5-10;3-2(4,5)1(6)7/h6-7,9-10H,2-5,8H2,1H3;(H,6,7).
What are the key properties of 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 423.23 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(cyclobutylmethoxy)-1-ethylbenzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118093645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).