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

C12H13BrF3N3O2 — CID 103207562

IUPAC5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(CCOCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrF3N3O2/c13-7-4-10-9(18-11(20)19-10)3-6(7)8(17)1-2-21-5-12(14,15)16/h3-4,8H,1-2,5,17H2,(H2,18,19,20)
InChIKeyRUYBCYAHCXBPGT-UHFFFAOYSA-N
MW368.15 g/mol
LogP2.59
Rot. Bonds5

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

5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 103207562) has the molecular formula C12H13BrF3N3O2 and a molecular weight of 368.15 g/mol. Its IUPAC name is 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID103207562
Molecular FormulaC12H13BrF3N3O2
Molecular Weight368.15 g/mol
Exact Mass367.01
IUPAC Name5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(CCOCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C12H13BrF3N3O2/c13-7-4-10-9(18-11(20)19-10)3-6(7)8(17)1-2-21-5-12(14,15)16/h3-4,8H,1-2,5,17H2,(H2,18,19,20)
InChIKeyRUYBCYAHCXBPGT-UHFFFAOYSA-N
XLogP2.59
TPSA83.90 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 ≤ 52.59
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-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 103207562) is 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is NC(CCOCC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RUYBCYAHCXBPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3O2/c13-7-4-10-9(18-11(20)19-10)3-6(7)8(17)1-2-21-5-12(14,15)16/h3-4,8H,1-2,5,17H2,(H2,18,19,20).
What are the key properties of 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 368.15 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-3-(2,2,2-trifluoroethoxy)propyl]-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103207562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).