5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one

C13H16BrF2N3O2 — CID 103207564

IUPAC5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNC(CCOCC(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H16BrF2N3O2/c1-17-9(2-3-21-6-12(15)16)7-4-10-11(5-8(7)14)19-13(20)18-10/h4-5,9,12,17H,2-3,6H2,1H3,(H2,18,19,20)
InChIKeyHPHUEUALDTXQNQ-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.55
Rot. Bonds7

About 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103207564) has the molecular formula C13H16BrF2N3O2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103207564
Molecular FormulaC13H16BrF2N3O2
Molecular Weight364.19 g/mol
Exact Mass363.04
IUPAC Name5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNC(CCOCC(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C13H16BrF2N3O2/c1-17-9(2-3-21-6-12(15)16)7-4-10-11(5-8(7)14)19-13(20)18-10/h4-5,9,12,17H,2-3,6H2,1H3,(H2,18,19,20)
InChIKeyHPHUEUALDTXQNQ-UHFFFAOYSA-N
XLogP2.55
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one (CID 103207564) is 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one is CNC(CCOCC(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HPHUEUALDTXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N3O2/c1-17-9(2-3-21-6-12(15)16)7-4-10-11(5-8(7)14)19-13(20)18-10/h4-5,9,12,17H,2-3,6H2,1H3,(H2,18,19,20).
What are the key properties of 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 364.19 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[3-(2,2-difluoroethoxy)-1-(methylamino)propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103207564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).