1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea

C20H13F5N2O2 — CID 2011082

IUPAC1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1
InChIInChI=1S/C20H13F5N2O2/c1-10-4-2-5-11(8-10)26-20(28)27-12-6-3-7-13(9-12)29-19-17(24)15(22)14(21)16(23)18(19)25/h2-9H,1H3,(H2,26,27,28)
InChIKeyIGAOXIOXHAITHC-UHFFFAOYSA-N
MW408.33 g/mol
LogP6.13
Rot. Bonds4

About 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea

1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea (PubChem CID 2011082) has the molecular formula C20H13F5N2O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea
PubChem CID2011082
Molecular FormulaC20H13F5N2O2
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1
InChIInChI=1S/C20H13F5N2O2/c1-10-4-2-5-11(8-10)26-20(28)27-12-6-3-7-13(9-12)29-19-17(24)15(22)14(21)16(23)18(19)25/h2-9H,1H3,(H2,26,27,28)
InChIKeyIGAOXIOXHAITHC-UHFFFAOYSA-N
XLogP6.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea (CID 2011082) is 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea is Cc1cccc(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea?
The InChIKey is IGAOXIOXHAITHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O2/c1-10-4-2-5-11(8-10)26-20(28)27-12-6-3-7-13(9-12)29-19-17(24)15(22)14(21)16(23)18(19)25/h2-9H,1H3,(H2,26,27,28).
What are the key properties of 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea?
1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea has a molecular weight of 408.33 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea is sourced from PubChem (CID 2011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).