1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol

C22H19BrF2INO3 — CID 141047583

IUPAC1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol
SMILESCc1cc(I)ccc1N(OCC(O)COc1ccccc1)c1ccc(Br)c(F)c1F
InChIInChI=1S/C22H19BrF2INO3/c1-14-11-15(26)7-9-19(14)27(20-10-8-18(23)21(24)22(20)25)30-13-16(28)12-29-17-5-3-2-4-6-17/h2-11,16,28H,12-13H2,1H3
InChIKeyGLZHESIFWGWGFS-UHFFFAOYSA-N
MW590.20 g/mol
LogP6.15
Rot. Bonds8

About 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol

1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol (PubChem CID 141047583) has the molecular formula C22H19BrF2INO3 and a molecular weight of 590.20 g/mol. Its IUPAC name is 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol
PubChem CID141047583
Molecular FormulaC22H19BrF2INO3
Molecular Weight590.20 g/mol
Exact Mass588.96
IUPAC Name1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol
SMILESCc1cc(I)ccc1N(OCC(O)COc1ccccc1)c1ccc(Br)c(F)c1F
InChIInChI=1S/C22H19BrF2INO3/c1-14-11-15(26)7-9-19(14)27(20-10-8-18(23)21(24)22(20)25)30-13-16(28)12-29-17-5-3-2-4-6-17/h2-11,16,28H,12-13H2,1H3
InChIKeyGLZHESIFWGWGFS-UHFFFAOYSA-N
XLogP6.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.20
LogP ≤ 56.15
H-Bond Donors ≤ 51
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

3-(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-2-methoxypropan-1-ol
CID 141047565
[1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclopropyl]methanol
CID 141047622
1-[(N-(4-chloro-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxymethyl]cyclobutan-1-ol
CID 141047589
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 83135640
1-phenoxy-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 62714978
1-(5-bromo-2-methylanilino)-3-phenoxypropan-2-ol
CID 60910317
1-(2,4-difluorophenoxy)-3-phenoxypropan-2-ol
CID 109415416
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
1-bromo-2,3-difluoro-4-(phenoxymethyl)benzene
CID 67434406
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205

Frequently Asked Questions

What is the IUPAC name of 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol?
The IUPAC name of 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol (CID 141047583) is 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol is Cc1cc(I)ccc1N(OCC(O)COc1ccccc1)c1ccc(Br)c(F)c1F.
What is the InChIKey of 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol?
The InChIKey is GLZHESIFWGWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2INO3/c1-14-11-15(26)7-9-19(14)27(20-10-8-18(23)21(24)22(20)25)30-13-16(28)12-29-17-5-3-2-4-6-17/h2-11,16,28H,12-13H2,1H3.
What are the key properties of 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol?
1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol has a molecular weight of 590.20 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-(4-bromo-2,3-difluorophenyl)-4-iodo-2-methylanilino)oxy-3-phenoxypropan-2-ol is sourced from PubChem (CID 141047583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).