[4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea

C15H10F4N2O3 — CID 11645847

IUPAC[4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1
InChIInChI=1S/C15H10F4N2O3/c16-14(17)11-7-9(3-6-12(11)23-15(18,19)24-14)8-1-4-10(5-2-8)21-13(20)22/h1-7H,(H3,20,21,22)
InChIKeyKYVPAWNNIAVBKU-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.85
Rot. Bonds2

About [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea

[4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea (PubChem CID 11645847) has the molecular formula C15H10F4N2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea.

Molecular Properties

Compound Name[4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea
PubChem CID11645847
Molecular FormulaC15H10F4N2O3
Molecular Weight342.25 g/mol
Exact Mass342.06
IUPAC Name[4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1
InChIInChI=1S/C15H10F4N2O3/c16-14(17)11-7-9(3-6-12(11)23-15(18,19)24-14)8-1-4-10(5-2-8)21-13(20)22/h1-7H,(H3,20,21,22)
InChIKeyKYVPAWNNIAVBKU-UHFFFAOYSA-N
XLogP3.85
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea?
The IUPAC name of [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea (CID 11645847) is [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea.
What is the SMILES notation for [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea?
The canonical SMILES for [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea is NC(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1.
What is the InChIKey of [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea?
The InChIKey is KYVPAWNNIAVBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3/c16-14(17)11-7-9(3-6-12(11)23-15(18,19)24-14)8-1-4-10(5-2-8)21-13(20)22/h1-7H,(H3,20,21,22).
What are the key properties of [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea?
[4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea has a molecular weight of 342.25 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea is sourced from PubChem (CID 11645847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).