5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide

C17H16BrF2IN2O3 — CID 22271642

IUPAC5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC(C)O)cc(Br)c(F)c1F
InChIInChI=1S/C17H16BrF2IN2O3/c1-8-5-10(21)3-4-13(8)22-16-11(6-12(18)14(19)15(16)20)17(25)23-26-7-9(2)24/h3-6,9,22,24H,7H2,1-2H3,(H,23,25)
InChIKeyGGOAXZTZGSUYHP-UHFFFAOYSA-N
MW541.13 g/mol
LogP4.43
Rot. Bonds6

About 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide

5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22271642) has the molecular formula C17H16BrF2IN2O3 and a molecular weight of 541.13 g/mol. Its IUPAC name is 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22271642
Molecular FormulaC17H16BrF2IN2O3
Molecular Weight541.13 g/mol
Exact Mass539.94
IUPAC Name5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC(C)O)cc(Br)c(F)c1F
InChIInChI=1S/C17H16BrF2IN2O3/c1-8-5-10(21)3-4-13(8)22-16-11(6-12(18)14(19)15(16)20)17(25)23-26-7-9(2)24/h3-6,9,22,24H,7H2,1-2H3,(H,23,25)
InChIKeyGGOAXZTZGSUYHP-UHFFFAOYSA-N
XLogP4.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.13
LogP ≤ 54.43
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-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
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
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286503
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22271642) is 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOCC(C)O)cc(Br)c(F)c1F.
What is the InChIKey of 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is GGOAXZTZGSUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2IN2O3/c1-8-5-10(21)3-4-13(8)22-16-11(6-12(18)14(19)15(16)20)17(25)23-26-7-9(2)24/h3-6,9,22,24H,7H2,1-2H3,(H,23,25).
What are the key properties of 5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide?
5-bromo-3,4-difluoro-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 541.13 g/mol, XLogP of 4.43, 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-N-(2-hydroxypropoxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22271642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).