1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

C20H18F6N2O3 — CID 3509697

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H18F6N2O3/c1-18(19(21,22)23,20(24,25)26)27-17(29)28(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)31-12-30-15/h2-9H,10-12H2,1H3,(H,27,29)
InChIKeyRQRJKOKZSFDJAQ-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.01
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (PubChem CID 3509697) has the molecular formula C20H18F6N2O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
PubChem CID3509697
Molecular FormulaC20H18F6N2O3
Molecular Weight448.36 g/mol
Exact Mass448.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
SMILESCC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H18F6N2O3/c1-18(19(21,22)23,20(24,25)26)27-17(29)28(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)31-12-30-15/h2-9H,10-12H2,1H3,(H,27,29)
InChIKeyRQRJKOKZSFDJAQ-UHFFFAOYSA-N
XLogP5.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea (CID 3509697) is 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is CC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
The InChIKey is RQRJKOKZSFDJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3/c1-18(19(21,22)23,20(24,25)26)27-17(29)28(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)31-12-30-15/h2-9H,10-12H2,1H3,(H,27,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea has a molecular weight of 448.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea is sourced from PubChem (CID 3509697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).