5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine

C20H23F3N4O2 — CID 118859262

IUPAC5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine
SMILESCC(C)(C)Nc1ccc2nc(N)n(CCOc3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,3)26-13-4-9-16-17(12-13)27(18(24)25-16)10-11-28-14-5-7-15(8-6-14)29-20(21,22)23/h4-9,12,26H,10-11H2,1-3H3,(H2,24,25)
InChIKeyXPYOERNLPHBXTQ-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.81
Rot. Bonds6

About 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine

5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine (PubChem CID 118859262) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine
PubChem CID118859262
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine
SMILESCC(C)(C)Nc1ccc2nc(N)n(CCOc3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,3)26-13-4-9-16-17(12-13)27(18(24)25-16)10-11-28-14-5-7-15(8-6-14)29-20(21,22)23/h4-9,12,26H,10-11H2,1-3H3,(H2,24,25)
InChIKeyXPYOERNLPHBXTQ-UHFFFAOYSA-N
XLogP4.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine?
The IUPAC name of 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine (CID 118859262) is 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine.
What is the SMILES notation for 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine?
The canonical SMILES for 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine is CC(C)(C)Nc1ccc2nc(N)n(CCOc3ccc(OC(F)(F)F)cc3)c2c1.
What is the InChIKey of 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine?
The InChIKey is XPYOERNLPHBXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(2,3)26-13-4-9-16-17(12-13)27(18(24)25-16)10-11-28-14-5-7-15(8-6-14)29-20(21,22)23/h4-9,12,26H,10-11H2,1-3H3,(H2,24,25).
What are the key properties of 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine?
5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine has a molecular weight of 408.42 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-3-[2-[4-(trifluoromethoxy)phenoxy]ethyl]benzimidazole-2,5-diamine is sourced from PubChem (CID 118859262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).