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

C14H15F3N2O4 — CID 3238429

IUPAC1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCC1CCCO1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C14H15F3N2O4/c15-13(16,17)14(22-10-5-1-2-6-11(10)23-14)19-12(20)18-8-9-4-3-7-21-9/h1-2,5-6,9H,3-4,7-8H2,(H2,18,19,20)
InChIKeyZKTZYYDZWRKPPU-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.15
Rot. Bonds3

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

1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 3238429) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID3238429
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCC1CCCO1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C14H15F3N2O4/c15-13(16,17)14(22-10-5-1-2-6-11(10)23-14)19-12(20)18-8-9-4-3-7-21-9/h1-2,5-6,9H,3-4,7-8H2,(H2,18,19,20)
InChIKeyZKTZYYDZWRKPPU-UHFFFAOYSA-N
XLogP2.15
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 3238429) is 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NCC1CCCO1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is ZKTZYYDZWRKPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c15-13(16,17)14(22-10-5-1-2-6-11(10)23-14)19-12(20)18-8-9-4-3-7-21-9/h1-2,5-6,9H,3-4,7-8H2,(H2,18,19,20).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 332.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 3238429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).