1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C15H19BrF3N3O3 — CID 55701940

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)Nc1cc2c(cc1Br)OCCO2)CC(F)(F)F
InChIInChI=1S/C15H19BrF3N3O3/c1-22(9-15(17,18)19)4-2-3-20-14(23)21-11-8-13-12(7-10(11)16)24-5-6-25-13/h7-8H,2-6,9H2,1H3,(H2,20,21,23)
InChIKeyGNGCLOSPSWWKQU-UHFFFAOYSA-N
MW426.23 g/mol
LogP3.23
Rot. Bonds6

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 55701940) has the molecular formula C15H19BrF3N3O3 and a molecular weight of 426.23 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID55701940
Molecular FormulaC15H19BrF3N3O3
Molecular Weight426.23 g/mol
Exact Mass425.06
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)Nc1cc2c(cc1Br)OCCO2)CC(F)(F)F
InChIInChI=1S/C15H19BrF3N3O3/c1-22(9-15(17,18)19)4-2-3-20-14(23)21-11-8-13-12(7-10(11)16)24-5-6-25-13/h7-8H,2-6,9H2,1H3,(H2,20,21,23)
InChIKeyGNGCLOSPSWWKQU-UHFFFAOYSA-N
XLogP3.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 55701940) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CN(CCCNC(=O)Nc1cc2c(cc1Br)OCCO2)CC(F)(F)F.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is GNGCLOSPSWWKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N3O3/c1-22(9-15(17,18)19)4-2-3-20-14(23)21-11-8-13-12(7-10(11)16)24-5-6-25-13/h7-8H,2-6,9H2,1H3,(H2,20,21,23).
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 426.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 55701940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).