5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one

C12H13BrF3N3O2 — CID 103207563

IUPAC5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNC(COCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrF3N3O2/c1-17-10(4-21-5-12(14,15)16)6-2-8-9(3-7(6)13)19-11(20)18-8/h2-3,10,17H,4-5H2,1H3,(H2,18,19,20)
InChIKeyHJODCIGVVDEDCT-UHFFFAOYSA-N
MW368.15 g/mol
LogP2.46
Rot. Bonds5

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

5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103207563) has the molecular formula C12H13BrF3N3O2 and a molecular weight of 368.15 g/mol. Its IUPAC name is 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103207563
Molecular FormulaC12H13BrF3N3O2
Molecular Weight368.15 g/mol
Exact Mass367.01
IUPAC Name5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCNC(COCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrF3N3O2/c1-17-10(4-21-5-12(14,15)16)6-2-8-9(3-7(6)13)19-11(20)18-8/h2-3,10,17H,4-5H2,1H3,(H2,18,19,20)
InChIKeyHJODCIGVVDEDCT-UHFFFAOYSA-N
XLogP2.46
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 103207563) is 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one is CNC(COCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HJODCIGVVDEDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3O2/c1-17-10(4-21-5-12(14,15)16)6-2-8-9(3-7(6)13)19-11(20)18-8/h2-3,10,17H,4-5H2,1H3,(H2,18,19,20).
What are the key properties of 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 368.15 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[1-(methylamino)-2-(2,2,2-trifluoroethoxy)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103207563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).