1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone

C19H9F13INO — CID 58297526

About 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone

1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone (PubChem CID 58297526) has the molecular formula C19H9F13INO and a molecular weight of 641.16 g/mol. Its IUPAC name is 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 58297526
• Molecular Formula: C19H9F13INO
• Molecular Weight: 641.16 g/mol
• Exact Mass: 640.95
• IUPAC Name: 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone
• SMILES: Nc1cccc(C(=O)Cc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F
• InChI: InChI=1S/C19H9F13INO/c20-14-8(2-1-3-12(14)34)13(35)6-9-10(16(22,23)24)4-7(5-11(9)33)15(21,18(27,28)29)17(25,26)19(30,31)32/h1-5H,6,34H2
• InChIKey: AOXXKJQBXZZXIK-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 43.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.16
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone (CID 58297526) is 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone is Nc1cccc(C(=O)Cc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F.

What is the InChIKey of 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone?

The InChIKey is AOXXKJQBXZZXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F13INO/c20-14-8(2-1-3-12(14)34)13(35)6-9-10(16(22,23)24)4-7(5-11(9)33)15(21,18(27,28)29)17(25,26)19(30,31)32/h1-5H,6,34H2.

What are the key properties of 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone?

1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone has a molecular weight of 641.16 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58297526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).