1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol

C22H16F5N3O — CID 174540103

About 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol

1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol (PubChem CID 174540103) has the molecular formula C22H16F5N3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol.

Molecular Properties

• Compound Name: 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol
• PubChem CID: 174540103
• Molecular Formula: C22H16F5N3O
• Molecular Weight: 433.38 g/mol
• Exact Mass: 433.12
• IUPAC Name: 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol
• SMILES: CC(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)Nc1c(F)cc(F)cc1F
• InChI: InChI=1S/C22H16F5N3O/c1-22(31,21(27)29-20-17(25)9-15(24)10-18(20)26)13-2-7-19-12(8-13)11-28-30(19)16-5-3-14(23)4-6-16/h2-11,21,29,31H,1H3
• InChIKey: CECUEYLZGNSCPV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 50.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.38
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol?

The IUPAC name of 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol (CID 174540103) is 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol.

What is the SMILES notation for 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol?

The canonical SMILES for 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol is CC(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)Nc1c(F)cc(F)cc1F.

What is the InChIKey of 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol?

The InChIKey is CECUEYLZGNSCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O/c1-22(31,21(27)29-20-17(25)9-15(24)10-18(20)26)13-2-7-19-12(8-13)11-28-30(19)16-5-3-14(23)4-6-16/h2-11,21,29,31H,1H3.

What are the key properties of 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol?

1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol has a molecular weight of 433.38 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-1-(2,4,6-trifluoroanilino)propan-2-ol is sourced from PubChem (CID 174540103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).