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

C16H13F3IN3O4 — CID 85418493

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide
SMILESO=C(NO)c1cc(C=NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H13F3IN3O4/c17-11-6-9(20)1-2-12(11)22-15-10(16(25)23-26)5-8(13(18)14(15)19)7-21-27-4-3-24/h1-2,5-7,22,24,26H,3-4H2,(H,23,25)
InChIKeyTTZCCNCXKZZEPX-UHFFFAOYSA-N
MW495.20 g/mol
LogP2.91
Rot. Bonds7

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

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide (PubChem CID 85418493) has the molecular formula C16H13F3IN3O4 and a molecular weight of 495.20 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide
PubChem CID85418493
Molecular FormulaC16H13F3IN3O4
Molecular Weight495.20 g/mol
Exact Mass494.99
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide
SMILESO=C(NO)c1cc(C=NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C16H13F3IN3O4/c17-11-6-9(20)1-2-12(11)22-15-10(16(25)23-26)5-8(13(18)14(15)19)7-21-27-4-3-24/h1-2,5-7,22,24,26H,3-4H2,(H,23,25)
InChIKeyTTZCCNCXKZZEPX-UHFFFAOYSA-N
XLogP2.91
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methoxy-3-methylbutoxy)iminomethyl]benzamide
CID 72804192
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methylsulfanylethoxyiminomethyl]benzamide
CID 11433043
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide
CID 72818126
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[4-(methylamino)-4-oxobutoxy]iminomethyl]benzamide
CID 23132369
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]-N-(2-morpholin-4-ylethoxy)benzamide
CID 11410906
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(pyridin-4-ylmethoxyiminomethyl)benzamide
CID 72774102
5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348031

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide (CID 85418493) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide is O=C(NO)c1cc(C=NOCCO)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide?
The InChIKey is TTZCCNCXKZZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN3O4/c17-11-6-9(20)1-2-12(11)22-15-10(16(25)23-26)5-8(13(18)14(15)19)7-21-27-4-3-24/h1-2,5-7,22,24,26H,3-4H2,(H,23,25).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide has a molecular weight of 495.20 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxy-5-(2-hydroxyethoxyiminomethyl)benzamide is sourced from PubChem (CID 85418493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).