1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea

C16H14F2N2O4 — CID 969913

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea
SMILESCc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14F2N2O4/c1-9-6-11(24-15(17)18)3-4-12(9)20-16(21)19-10-2-5-13-14(7-10)23-8-22-13/h2-7,15H,8H2,1H3,(H2,19,20,21)
InChIKeyLUWBOFKWJAGDDJ-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.97
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea (PubChem CID 969913) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea
PubChem CID969913
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea
SMILESCc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14F2N2O4/c1-9-6-11(24-15(17)18)3-4-12(9)20-16(21)19-10-2-5-13-14(7-10)23-8-22-13/h2-7,15H,8H2,1H3,(H2,19,20,21)
InChIKeyLUWBOFKWJAGDDJ-UHFFFAOYSA-N
XLogP3.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
1-(1,3-Benzodioxol-5-yl)-3-(2,4-difluorophenyl)urea
CID 2554270
1-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)urea
CID 3704231
1-(1,3-Benzodioxol-5-yl)-3-(2-fluorophenyl)urea
CID 5043693
1-(1,3-Benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea
CID 6467995
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
1-(3-Acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
CID 17282501
1-(1,3-Benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 17282505
1-(1,3-Benzodioxol-5-yl)-3-(4-fluoro-2-methylphenyl)urea
CID 17375015
1-(1,3-Benzodioxol-5-yl)-3-(3-fluorophenyl)urea
CID 24818572
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
CID 24818664
1-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethylphenyl)urea
CID 24818734

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea (CID 969913) is 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea is Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea?
The InChIKey is LUWBOFKWJAGDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-9-6-11(24-15(17)18)3-4-12(9)20-16(21)19-10-2-5-13-14(7-10)23-8-22-13/h2-7,15H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea has a molecular weight of 336.29 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea is sourced from PubChem (CID 969913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).