5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide

C17H15BrF3IN2O3 — CID 22271685

IUPAC5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
SMILESCC(C)(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H15BrF3IN2O3/c1-17(2,26)7-27-24-16(25)9-6-10(18)13(20)14(21)15(9)23-12-4-3-8(22)5-11(12)19/h3-6,23,26H,7H2,1-2H3,(H,24,25)
InChIKeyOLXAFJHNJCUYKV-UHFFFAOYSA-N
MW559.12 g/mol
LogP4.65
Rot. Bonds6

About 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide

5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide (PubChem CID 22271685) has the molecular formula C17H15BrF3IN2O3 and a molecular weight of 559.12 g/mol. Its IUPAC name is 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
PubChem CID22271685
Molecular FormulaC17H15BrF3IN2O3
Molecular Weight559.12 g/mol
Exact Mass557.93
IUPAC Name5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
SMILESCC(C)(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H15BrF3IN2O3/c1-17(2,26)7-27-24-16(25)9-6-10(18)13(20)14(21)15(9)23-12-4-3-8(22)5-11(12)19/h3-6,23,26H,7H2,1-2H3,(H,24,25)
InChIKeyOLXAFJHNJCUYKV-UHFFFAOYSA-N
XLogP4.65
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.12
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22271642
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286519
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide (CID 22271685) is 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide is CC(C)(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide?
The InChIKey is OLXAFJHNJCUYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3IN2O3/c1-17(2,26)7-27-24-16(25)9-6-10(18)13(20)14(21)15(9)23-12-4-3-8(22)5-11(12)19/h3-6,23,26H,7H2,1-2H3,(H,24,25).
What are the key properties of 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide?
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide has a molecular weight of 559.12 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide is sourced from PubChem (CID 22271685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).