5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one

C9H7BrF3N3O — CID 55069592

IUPAC5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1cc2[nH]c(=O)[nH]c2cc1Br)C(F)(F)F
InChIInChI=1S/C9H7BrF3N3O/c10-4-2-6-5(15-8(17)16-6)1-3(4)7(14)9(11,12)13/h1-2,7H,14H2,(H2,15,16,17)
InChIKeyFASRFPHQIWQGHP-UHFFFAOYSA-N
MW310.07 g/mol
LogP2.18
Rot. Bonds1

About 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one

5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 55069592) has the molecular formula C9H7BrF3N3O and a molecular weight of 310.07 g/mol. Its IUPAC name is 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID55069592
Molecular FormulaC9H7BrF3N3O
Molecular Weight310.07 g/mol
Exact Mass308.97
IUPAC Name5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(c1cc2[nH]c(=O)[nH]c2cc1Br)C(F)(F)F
InChIInChI=1S/C9H7BrF3N3O/c10-4-2-6-5(15-8(17)16-6)1-3(4)7(14)9(11,12)13/h1-2,7H,14H2,(H2,15,16,17)
InChIKeyFASRFPHQIWQGHP-UHFFFAOYSA-N
XLogP2.18
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 55069592) is 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one is NC(c1cc2[nH]c(=O)[nH]c2cc1Br)C(F)(F)F.
What is the InChIKey of 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is FASRFPHQIWQGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3N3O/c10-4-2-6-5(15-8(17)16-6)1-3(4)7(14)9(11,12)13/h1-2,7H,14H2,(H2,15,16,17).
What are the key properties of 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 310.07 g/mol, XLogP of 2.18, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2,2,2-trifluoroethyl)-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55069592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).