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

C11H11BrF3N3O2 — CID 103207560

IUPAC5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(COCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H11BrF3N3O2/c12-6-2-9-8(17-10(19)18-9)1-5(6)7(16)3-20-4-11(13,14)15/h1-2,7H,3-4,16H2,(H2,17,18,19)
InChIKeyRMACFZYLKGGPKQ-UHFFFAOYSA-N
MW354.13 g/mol
LogP2.20
Rot. Bonds4

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

5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 103207560) has the molecular formula C11H11BrF3N3O2 and a molecular weight of 354.13 g/mol. Its IUPAC name is 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID103207560
Molecular FormulaC11H11BrF3N3O2
Molecular Weight354.13 g/mol
Exact Mass353.00
IUPAC Name5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(COCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H11BrF3N3O2/c12-6-2-9-8(17-10(19)18-9)1-5(6)7(16)3-20-4-11(13,14)15/h1-2,7H,3-4,16H2,(H2,17,18,19)
InChIKeyRMACFZYLKGGPKQ-UHFFFAOYSA-N
XLogP2.20
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 103207560) is 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is NC(COCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RMACFZYLKGGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3O2/c12-6-2-9-8(17-10(19)18-9)1-5(6)7(16)3-20-4-11(13,14)15/h1-2,7H,3-4,16H2,(H2,17,18,19).
What are the key properties of 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 354.13 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-2-(2,2,2-trifluoroethoxy)ethyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103207560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).