1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C16H11F3N2O5 — CID 2160620

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C16H11F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)21-14(22)20-9-5-6-10-13(7-9)24-8-23-10/h1-7H,8H2,(H2,20,21,22)
InChIKeyMHEDUFKBXZTLKD-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.22
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160620) has the molecular formula C16H11F3N2O5 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160620
Molecular FormulaC16H11F3N2O5
Molecular Weight368.27 g/mol
Exact Mass368.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C16H11F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)21-14(22)20-9-5-6-10-13(7-9)24-8-23-10/h1-7H,8H2,(H2,20,21,22)
InChIKeyMHEDUFKBXZTLKD-UHFFFAOYSA-N
XLogP3.22
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160620) is 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is MHEDUFKBXZTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)21-14(22)20-9-5-6-10-13(7-9)24-8-23-10/h1-7H,8H2,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 368.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).