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

C15H10F4N2O3 — CID 11602581

IUPAC[4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C15H10F4N2O3/c16-14(17)15(18,19)24-12-7-9(3-6-11(12)23-14)8-1-4-10(5-2-8)21-13(20)22/h1-7H,(H3,20,21,22)
InChIKeyAKAYILAGFFKPSE-UHFFFAOYSA-N
MW342.25 g/mol
LogP3.80
Rot. Bonds2

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

[4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea (PubChem CID 11602581) has the molecular formula C15H10F4N2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea.

Molecular Properties

Compound Name[4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea
PubChem CID11602581
Molecular FormulaC15H10F4N2O3
Molecular Weight342.25 g/mol
Exact Mass342.06
IUPAC Name[4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C15H10F4N2O3/c16-14(17)15(18,19)24-12-7-9(3-6-11(12)23-14)8-1-4-10(5-2-8)21-13(20)22/h1-7H,(H3,20,21,22)
InChIKeyAKAYILAGFFKPSE-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-phenyl]sulfamide
CID 11280370
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 3863673
1-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
N-(3,5-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17545061
1-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-fluorophenyl)urea
CID 17497873
3-(2,4-Difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17541985
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)urea
CID 40242516
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22430328
[4-(2,2-Difluoro-1,3-benzodioxol-5-yl)phenyl]urea
CID 11565538
[4-(2,2-Difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]urea
CID 11623745
[4-(2,2,4,4-Tetrafluoro-1,3-benzodioxin-6-yl)phenyl]urea
CID 11645847
2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide
CID 19045051

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea?
The IUPAC name of [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea (CID 11602581) is [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea.
What is the SMILES notation for [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea?
The canonical SMILES for [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea is NC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.
What is the InChIKey of [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea?
The InChIKey is AKAYILAGFFKPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3/c16-14(17)15(18,19)24-12-7-9(3-6-11(12)23-14)8-1-4-10(5-2-8)21-13(20)22/h1-7H,(H3,20,21,22).
What are the key properties of [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea?
[4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea has a molecular weight of 342.25 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)phenyl]urea is sourced from PubChem (CID 11602581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).