6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid

C16H18BrF3N2O3 — CID 118110319

IUPAC6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCCc1nc2cc(OCC3CCC3)c(Br)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17BrN2O.C2HF3O2/c1-2-14-16-11-6-10(15)13(7-12(11)17-14)18-8-9-4-3-5-9;3-2(4,5)1(6)7/h6-7,9H,2-5,8H2,1H3,(H,16,17);(H,6,7)
InChIKeyKXKXZUUBKKSOIF-UHFFFAOYSA-N
MW423.23 g/mol
LogP4.70
Rot. Bonds4

About 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid

6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 118110319) has the molecular formula C16H18BrF3N2O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID118110319
Molecular FormulaC16H18BrF3N2O3
Molecular Weight423.23 g/mol
Exact Mass422.05
IUPAC Name6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCCc1nc2cc(OCC3CCC3)c(Br)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17BrN2O.C2HF3O2/c1-2-14-16-11-6-10(15)13(7-12(11)17-14)18-8-9-4-3-5-9;3-2(4,5)1(6)7/h6-7,9H,2-5,8H2,1H3,(H,16,17);(H,6,7)
InChIKeyKXKXZUUBKKSOIF-UHFFFAOYSA-N
XLogP4.70
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 118110319) is 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid is CCc1nc2cc(OCC3CCC3)c(Br)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is KXKXZUUBKKSOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O.C2HF3O2/c1-2-14-16-11-6-10(15)13(7-12(11)17-14)18-8-9-4-3-5-9;3-2(4,5)1(6)7/h6-7,9H,2-5,8H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid?
6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 423.23 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(cyclobutylmethoxy)-2-ethyl-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118110319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).