5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one

C15H13BrFN3O — CID 43119314

IUPAC5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(Nc1ccc(F)cc1Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H13BrFN3O/c1-8(18-12-5-3-10(17)7-11(12)16)9-2-4-13-14(6-9)20-15(21)19-13/h2-8,18H,1H3,(H2,19,20,21)
InChIKeyZTWSJAJGEYLRJH-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.93
Rot. Bonds3

About 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 43119314) has the molecular formula C15H13BrFN3O and a molecular weight of 350.19 g/mol. Its IUPAC name is 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID43119314
Molecular FormulaC15H13BrFN3O
Molecular Weight350.19 g/mol
Exact Mass349.02
IUPAC Name5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(Nc1ccc(F)cc1Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H13BrFN3O/c1-8(18-12-5-3-10(17)7-11(12)16)9-2-4-13-14(6-9)20-15(21)19-13/h2-8,18H,1H3,(H2,19,20,21)
InChIKeyZTWSJAJGEYLRJH-UHFFFAOYSA-N
XLogP3.93
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 43119314) is 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one is CC(Nc1ccc(F)cc1Br)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZTWSJAJGEYLRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O/c1-8(18-12-5-3-10(17)7-11(12)16)9-2-4-13-14(6-9)20-15(21)19-13/h2-8,18H,1H3,(H2,19,20,21).
What are the key properties of 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 350.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bromo-4-fluoroanilino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 43119314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).