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

C15H13FN2O3 — CID 858196

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3/c16-11-2-4-12(5-3-11)18-15(19)17-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyOVDFVDLGCJKWCF-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.88
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea (PubChem CID 858196) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea
PubChem CID858196
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3/c16-11-2-4-12(5-3-11)18-15(19)17-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyOVDFVDLGCJKWCF-UHFFFAOYSA-N
XLogP2.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
CID 2943796
N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
CID 948138
1-(1,3-Benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea
CID 969913
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea (CID 858196) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea is O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea?
The InChIKey is OVDFVDLGCJKWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-11-2-4-12(5-3-11)18-15(19)17-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)urea has a molecular weight of 288.28 g/mol, XLogP of 2.88, 3 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-ylmethyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 858196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).