1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C15H15BrFN3O2 — CID 78891451

IUPAC1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(NNc1ccc(F)cc1Br)NC1CCCc2occc21
InChIInChI=1S/C15H15BrFN3O2/c16-11-8-9(17)4-5-13(11)19-20-15(21)18-12-2-1-3-14-10(12)6-7-22-14/h4-8,12,19H,1-3H2,(H2,18,20,21)
InChIKeyUWWSJSUBLCDJSX-UHFFFAOYSA-N
MW368.21 g/mol
LogP3.88
Rot. Bonds3

About 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 78891451) has the molecular formula C15H15BrFN3O2 and a molecular weight of 368.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID78891451
Molecular FormulaC15H15BrFN3O2
Molecular Weight368.21 g/mol
Exact Mass367.03
IUPAC Name1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESO=C(NNc1ccc(F)cc1Br)NC1CCCc2occc21
InChIInChI=1S/C15H15BrFN3O2/c16-11-8-9(17)4-5-13(11)19-20-15(21)18-12-2-1-3-14-10(12)6-7-22-14/h4-8,12,19H,1-3H2,(H2,18,20,21)
InChIKeyUWWSJSUBLCDJSX-UHFFFAOYSA-N
XLogP3.88
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 78891451) is 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is O=C(NNc1ccc(F)cc1Br)NC1CCCc2occc21.
What is the InChIKey of 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is UWWSJSUBLCDJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O2/c16-11-8-9(17)4-5-13(11)19-20-15(21)18-12-2-1-3-14-10(12)6-7-22-14/h4-8,12,19H,1-3H2,(H2,18,20,21).
What are the key properties of 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 368.21 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluoroanilino)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 78891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).