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

C15H19F3N2O4 — CID 2160643

IUPAC1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCC(C)OCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H19F3N2O4/c1-10(2)22-9-5-8-19-13(21)20-15(14(16,17)18)23-11-6-3-4-7-12(11)24-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyZSDWULCZWOLZAN-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.79
Rot. Bonds6

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

1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160643) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160643
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCC(C)OCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H19F3N2O4/c1-10(2)22-9-5-8-19-13(21)20-15(14(16,17)18)23-11-6-3-4-7-12(11)24-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyZSDWULCZWOLZAN-UHFFFAOYSA-N
XLogP2.79
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.79
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-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160643) is 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CC(C)OCCCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is ZSDWULCZWOLZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-10(2)22-9-5-8-19-13(21)20-15(14(16,17)18)23-11-6-3-4-7-12(11)24-15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 348.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).