N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide

C17H8F10I2N2O2 — CID 170782750

About N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide

N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide (PubChem CID 170782750) has the molecular formula C17H8F10I2N2O2 and a molecular weight of 716.05 g/mol. Its IUPAC name is N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide.

Molecular Properties

• Compound Name: N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide
• PubChem CID: 170782750
• Molecular Formula: C17H8F10I2N2O2
• Molecular Weight: 716.05 g/mol
• Exact Mass: 715.85
• IUPAC Name: N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide
• SMILES: O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1I)c1cccc(NO)c1F
• InChI: InChI=1S/C17H8F10I2N2O2/c18-11-7(2-1-3-10(11)31-33)13(32)30-12-8(28)4-6(5-9(12)29)14(19,16(22,23)24)15(20,21)17(25,26)27/h1-5,31,33H,(H,30,32)
• InChIKey: DSYHJULWQDSLER-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.05
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide?

The IUPAC name of N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide (CID 170782750) is N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide.

What is the SMILES notation for N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide?

The canonical SMILES for N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide is O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1I)c1cccc(NO)c1F.

What is the InChIKey of N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide?

The InChIKey is DSYHJULWQDSLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F10I2N2O2/c18-11-7(2-1-3-10(11)31-33)13(32)30-12-8(28)4-6(5-9(12)29)14(19,16(22,23)24)15(20,21)17(25,26)27/h1-5,31,33H,(H,30,32).

What are the key properties of N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide?

N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide has a molecular weight of 716.05 g/mol, XLogP of 7.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide is sourced from PubChem (CID 170782750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).