4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one

C21H15F3N2O3 — CID 46228825

IUPAC4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(Oc3cccc(Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)29-16-7-2-5-14(12-16)10-13-4-1-6-15(11-13)28-18-9-3-8-17-19(18)26-20(27)25-17/h1-9,11-12H,10H2,(H2,25,26,27)
InChIKeyBYSASSLHMUBEAA-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.14
Rot. Bonds5

About 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one

4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 46228825) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID46228825
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(Oc3cccc(Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1
InChIInChI=1S/C21H15F3N2O3/c22-21(23,24)29-16-7-2-5-14(12-16)10-13-4-1-6-15(11-13)28-18-9-3-8-17-19(18)26-20(27)25-17/h1-9,11-12H,10H2,(H2,25,26,27)
InChIKeyBYSASSLHMUBEAA-UHFFFAOYSA-N
XLogP5.14
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one (CID 46228825) is 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cccc(Oc3cccc(Cc4cccc(OC(F)(F)F)c4)c3)c2[nH]1.
What is the InChIKey of 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is BYSASSLHMUBEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c22-21(23,24)29-16-7-2-5-14(12-16)10-13-4-1-6-15(11-13)28-18-9-3-8-17-19(18)26-20(27)25-17/h1-9,11-12H,10H2,(H2,25,26,27).
What are the key properties of 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one?
4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 400.36 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(trifluoromethoxy)phenyl]methyl]phenoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 46228825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).