(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate

C19H5BrClF7INO2 — CID 23398487

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C19H5BrClF7INO2/c20-7-4-6(19(31)32-18-15(27)12(24)11(23)13(25)16(18)28)17(14(26)10(7)22)30-9-2-1-5(29)3-8(9)21/h1-4,30H
InChIKeyWVLDYWGSVXOEFS-UHFFFAOYSA-N
MW654.50 g/mol
LogP7.64
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate

(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate (PubChem CID 23398487) has the molecular formula C19H5BrClF7INO2 and a molecular weight of 654.50 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
PubChem CID23398487
Molecular FormulaC19H5BrClF7INO2
Molecular Weight654.50 g/mol
Exact Mass652.81
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C19H5BrClF7INO2/c20-7-4-6(19(31)32-18-15(27)12(24)11(23)13(25)16(18)28)17(14(26)10(7)22)30-9-2-1-5(29)3-8(9)21/h1-4,30H
InChIKeyWVLDYWGSVXOEFS-UHFFFAOYSA-N
XLogP7.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.50
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481
ethane;(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2,4-dimethylanilino)-3,4-difluorobenzoate
CID 142108925
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685
4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 153471634
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
2-(2-chloro-4-iodoanilino)-5-(dimethylsulfamoyl)-3,4-difluorobenzoic acid
CID 12990663
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22286415

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate (CID 23398487) is (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate?
The InChIKey is WVLDYWGSVXOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5BrClF7INO2/c20-7-4-6(19(31)32-18-15(27)12(24)11(23)13(25)16(18)28)17(14(26)10(7)22)30-9-2-1-5(29)3-8(9)21/h1-4,30H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate?
(2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate has a molecular weight of 654.50 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoate is sourced from PubChem (CID 23398487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).