5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one

C10H8BrF3N2O2 — CID 62373738

IUPAC5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(O)CC(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H8BrF3N2O2/c11-5-2-7-6(15-9(18)16-7)1-4(5)8(17)3-10(12,13)14/h1-2,8,17H,3H2,(H2,15,16,18)
InChIKeyDWXLURIOVYXLSL-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.60
Rot. Bonds2

About 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one

5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 62373738) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID62373738
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(O)CC(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H8BrF3N2O2/c11-5-2-7-6(15-9(18)16-7)1-4(5)8(17)3-10(12,13)14/h1-2,8,17H,3H2,(H2,15,16,18)
InChIKeyDWXLURIOVYXLSL-UHFFFAOYSA-N
XLogP2.60
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one (CID 62373738) is 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(O)CC(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DWXLURIOVYXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c11-5-2-7-6(15-9(18)16-7)1-4(5)8(17)3-10(12,13)14/h1-2,8,17H,3H2,(H2,15,16,18).
What are the key properties of 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 325.08 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 62373738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).