1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea

C14H11FN2O3 — CID 3704231

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11FN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18)
InChIKeyJEPPSPJZVSRPFU-UHFFFAOYSA-N
MW274.25 g/mol
LogP3.20
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea (PubChem CID 3704231) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea
PubChem CID3704231
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11FN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18)
InChIKeyJEPPSPJZVSRPFU-UHFFFAOYSA-N
XLogP3.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea (CID 3704231) is 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea?
The InChIKey is JEPPSPJZVSRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea has a molecular weight of 274.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 3704231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).