[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea

C14H9F3N2O3 — CID 11623745

IUPAC[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1F
InChIInChI=1S/C14H9F3N2O3/c15-9-5-7(1-3-10(9)19-13(18)20)8-2-4-11-12(6-8)22-14(16,17)21-11/h1-6H,(H3,18,19,20)
InChIKeyJXWIKXRPOSCJOP-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.30
Rot. Bonds2

About [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea

[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea (PubChem CID 11623745) has the molecular formula C14H9F3N2O3 and a molecular weight of 310.23 g/mol. Its IUPAC name is [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea.

Molecular Properties

Compound Name[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea
PubChem CID11623745
Molecular FormulaC14H9F3N2O3
Molecular Weight310.23 g/mol
Exact Mass310.06
IUPAC Name[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1F
InChIInChI=1S/C14H9F3N2O3/c15-9-5-7(1-3-10(9)19-13(18)20)8-2-4-11-12(6-8)22-14(16,17)21-11/h1-6H,(H3,18,19,20)
InChIKeyJXWIKXRPOSCJOP-UHFFFAOYSA-N
XLogP3.30
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea?
The IUPAC name of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea (CID 11623745) is [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea.
What is the SMILES notation for [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea?
The canonical SMILES for [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea is NC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1F.
What is the InChIKey of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea?
The InChIKey is JXWIKXRPOSCJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3/c15-9-5-7(1-3-10(9)19-13(18)20)8-2-4-11-12(6-8)22-14(16,17)21-11/h1-6H,(H3,18,19,20).
What are the key properties of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea?
[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea has a molecular weight of 310.23 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea is sourced from PubChem (CID 11623745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).