1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea

C16H15FN2O3 — CID 17497873

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c17-12-2-4-13(5-3-12)19-16(20)18-10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2,(H2,18,19,20)
InChIKeyTYZOLFZBCHWOAO-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.92
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea (PubChem CID 17497873) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea
PubChem CID17497873
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c17-12-2-4-13(5-3-12)19-16(20)18-10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2,(H2,18,19,20)
InChIKeyTYZOLFZBCHWOAO-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea (CID 17497873) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea is O=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea?
The InChIKey is TYZOLFZBCHWOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-12-2-4-13(5-3-12)19-16(20)18-10-11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2,(H2,18,19,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea has a molecular weight of 302.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 17497873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).