1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea

C15H13FN2O3 — CID 6467995

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H13FN2O3/c1-9-2-3-10(6-12(9)16)17-15(19)18-11-4-5-13-14(7-11)21-8-20-13/h2-7H,8H2,1H3,(H2,17,18,19)
InChIKeyFBIYKBPCJJUMCB-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.51
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 6467995) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea
PubChem CID6467995
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H13FN2O3/c1-9-2-3-10(6-12(9)16)17-15(19)18-11-4-5-13-14(7-11)21-8-20-13/h2-7H,8H2,1H3,(H2,17,18,19)
InChIKeyFBIYKBPCJJUMCB-UHFFFAOYSA-N
XLogP3.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.51
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-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea (CID 6467995) is 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is FBIYKBPCJJUMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-9-2-3-10(6-12(9)16)17-15(19)18-11-4-5-13-14(7-11)21-8-20-13/h2-7H,8H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 288.28 g/mol, XLogP of 3.51, 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-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 6467995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).