1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea

C13H9F3N2O4 — CID 108871967

IUPAC1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(Nc1cc(O)c(O)c(O)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H9F3N2O4/c14-6-1-2-7(11(16)10(6)15)18-13(22)17-5-3-8(19)12(21)9(20)4-5/h1-4,19-21H,(H2,17,18,22)
InChIKeyJDXYMISAWIVQEZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.86
Rot. Bonds2

About 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea

1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871967) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871967
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(Nc1cc(O)c(O)c(O)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H9F3N2O4/c14-6-1-2-7(11(16)10(6)15)18-13(22)17-5-3-8(19)12(21)9(20)4-5/h1-4,19-21H,(H2,17,18,22)
InChIKeyJDXYMISAWIVQEZ-UHFFFAOYSA-N
XLogP2.86
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108886224
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630
1-(4-phenylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108867200
3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
CID 108892424
1-(5-chloro-2-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892469
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
1-(2-amino-5-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892628
N-(2,3,4-trifluorophenyl)carbamoyl chloride
CID 135378895
2,5-dihydroxy-N-(2,3,4-trifluorophenyl)benzamide
CID 107722274
1-(4-bromo-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892659
1-(4-methyl-2-pyridinyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892618
1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea
CID 111472896

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea (CID 108871967) is 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea is O=C(Nc1cc(O)c(O)c(O)c1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is JDXYMISAWIVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c14-6-1-2-7(11(16)10(6)15)18-13(22)17-5-3-8(19)12(21)9(20)4-5/h1-4,19-21H,(H2,17,18,22).
What are the key properties of 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea?
1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 314.22 g/mol, XLogP of 2.86, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).