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

C13H15F3N2O3 — CID 756412

IUPAC1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCN(CC)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C13H15F3N2O3/c1-3-18(4-2)11(19)17-13(12(14,15)16)20-9-7-5-6-8-10(9)21-13/h5-8H,3-4H2,1-2H3,(H,17,19)
InChIKeyNSLCYAIQHWCFGJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.73
Rot. Bonds3

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

1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 756412) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID756412
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCN(CC)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C13H15F3N2O3/c1-3-18(4-2)11(19)17-13(12(14,15)16)20-9-7-5-6-8-10(9)21-13/h5-8H,3-4H2,1-2H3,(H,17,19)
InChIKeyNSLCYAIQHWCFGJ-UHFFFAOYSA-N
XLogP2.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 756412) is 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CCN(CC)C(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is NSLCYAIQHWCFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-3-18(4-2)11(19)17-13(12(14,15)16)20-9-7-5-6-8-10(9)21-13/h5-8H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 304.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 756412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).