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

C14H12FN3O3 — CID 10589488

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
SMILESO=C(NNc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12FN3O3/c15-9-1-3-10(4-2-9)17-18-14(19)16-11-5-6-12-13(7-11)21-8-20-12/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyWNFKNUSMSNNRGF-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.70
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea (PubChem CID 10589488) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
PubChem CID10589488
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
SMILESO=C(NNc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12FN3O3/c15-9-1-3-10(4-2-9)17-18-14(19)16-11-5-6-12-13(7-11)21-8-20-12/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyWNFKNUSMSNNRGF-UHFFFAOYSA-N
XLogP2.70
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(4-fluoroanilino)-3-(4-fluorophenyl)urea
CID 27165314
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
N-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197476
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea (CID 10589488) is 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea is O=C(NNc1ccc(F)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea?
The InChIKey is WNFKNUSMSNNRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c15-9-1-3-10(4-2-9)17-18-14(19)16-11-5-6-12-13(7-11)21-8-20-12/h1-7,17H,8H2,(H2,16,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea has a molecular weight of 289.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 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-fluoroanilino)urea is sourced from PubChem (CID 10589488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).