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

C14H10F2N2O3 — CID 11565538

IUPAC[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C14H10F2N2O3/c15-14(16)20-11-6-3-9(7-12(11)21-14)8-1-4-10(5-2-8)18-13(17)19/h1-7H,(H3,17,18,19)
InChIKeyLLJFJYBXRPCSBP-UHFFFAOYSA-N
MW292.24 g/mol
LogP3.17
Rot. Bonds2

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

[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea (PubChem CID 11565538) has the molecular formula C14H10F2N2O3 and a molecular weight of 292.24 g/mol. Its IUPAC name is [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea.

Molecular Properties

Compound Name[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea
PubChem CID11565538
Molecular FormulaC14H10F2N2O3
Molecular Weight292.24 g/mol
Exact Mass292.07
IUPAC Name[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C14H10F2N2O3/c15-14(16)20-11-6-3-9(7-12(11)21-14)8-1-4-10(5-2-8)18-13(17)19/h1-7H,(H3,17,18,19)
InChIKeyLLJFJYBXRPCSBP-UHFFFAOYSA-N
XLogP3.17
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 53.17
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)phenyl]urea?
The IUPAC name of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea (CID 11565538) is [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea.
What is the SMILES notation for [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea?
The canonical SMILES for [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea is NC(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea?
The InChIKey is LLJFJYBXRPCSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3/c15-14(16)20-11-6-3-9(7-12(11)21-14)8-1-4-10(5-2-8)18-13(17)19/h1-7H,(H3,17,18,19).
What are the key properties of [4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea?
[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]urea has a molecular weight of 292.24 g/mol, XLogP of 3.17, 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)phenyl]urea is sourced from PubChem (CID 11565538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).