1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C13H15F3N2O4 — CID 2160641

IUPAC1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCOCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C13H15F3N2O4/c1-20-8-4-7-17-11(19)18-13(12(14,15)16)21-9-5-2-3-6-10(9)22-13/h2-3,5-6H,4,7-8H2,1H3,(H2,17,18,19)
InChIKeyADPNAEVROKLXAE-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.01
Rot. Bonds5

About 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160641) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160641
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCOCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C13H15F3N2O4/c1-20-8-4-7-17-11(19)18-13(12(14,15)16)21-9-5-2-3-6-10(9)22-13/h2-3,5-6H,4,7-8H2,1H3,(H2,17,18,19)
InChIKeyADPNAEVROKLXAE-UHFFFAOYSA-N
XLogP2.01
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160641) is 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is COCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is ADPNAEVROKLXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-20-8-4-7-17-11(19)18-13(12(14,15)16)21-9-5-2-3-6-10(9)22-13/h2-3,5-6H,4,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 320.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).