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

C10H9BrF3N3O — CID 55068652

IUPAC5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(CC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C10H9BrF3N3O/c11-5-2-8-7(16-9(18)17-8)1-4(5)6(15)3-10(12,13)14/h1-2,6H,3,15H2,(H2,16,17,18)
InChIKeyYKNKAISETAYFAY-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.57
Rot. Bonds2

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

5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 55068652) has the molecular formula C10H9BrF3N3O and a molecular weight of 324.10 g/mol. Its IUPAC name is 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
PubChem CID55068652
Molecular FormulaC10H9BrF3N3O
Molecular Weight324.10 g/mol
Exact Mass322.99
IUPAC Name5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one
SMILESNC(CC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C10H9BrF3N3O/c11-5-2-8-7(16-9(18)17-8)1-4(5)6(15)3-10(12,13)14/h1-2,6H,3,15H2,(H2,16,17,18)
InChIKeyYKNKAISETAYFAY-UHFFFAOYSA-N
XLogP2.57
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one (CID 55068652) is 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one is NC(CC(F)(F)F)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YKNKAISETAYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O/c11-5-2-8-7(16-9(18)17-8)1-4(5)6(15)3-10(12,13)14/h1-2,6H,3,15H2,(H2,16,17,18).
What are the key properties of 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one?
5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 324.10 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3,3,3-trifluoropropyl)-6-bromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55068652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).