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

C10H7Br2F3N2O — CID 55068370

IUPAC5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)CC(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H7Br2F3N2O/c11-5-2-8-7(16-9(18)17-8)1-4(5)6(12)3-10(13,14)15/h1-2,6H,3H2,(H2,16,17,18)
InChIKeyIAQIPMMXLDRGOW-UHFFFAOYSA-N
MW387.98 g/mol
LogP4.01
Rot. Bonds2

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

5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 55068370) has the molecular formula C10H7Br2F3N2O and a molecular weight of 387.98 g/mol. Its IUPAC name is 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID55068370
Molecular FormulaC10H7Br2F3N2O
Molecular Weight387.98 g/mol
Exact Mass385.89
IUPAC Name5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(Br)CC(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H7Br2F3N2O/c11-5-2-8-7(16-9(18)17-8)1-4(5)6(12)3-10(13,14)15/h1-2,6H,3H2,(H2,16,17,18)
InChIKeyIAQIPMMXLDRGOW-UHFFFAOYSA-N
XLogP4.01
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one (CID 55068370) is 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(Br)CC(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IAQIPMMXLDRGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3N2O/c11-5-2-8-7(16-9(18)17-8)1-4(5)6(12)3-10(13,14)15/h1-2,6H,3H2,(H2,16,17,18).
What are the key properties of 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 387.98 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-bromo-3,3,3-trifluoropropyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 55068370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).