(NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine

C22H15F4N3O2 — CID 143700945

About (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine

(NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine (PubChem CID 143700945) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine
• PubChem CID: 143700945
• Molecular Formula: C22H15F4N3O2
• Molecular Weight: 429.37 g/mol
• Exact Mass: 429.11
• IUPAC Name: (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine
• SMILES: O/N=C(\C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C22H15F4N3O2/c23-16-6-8-17(9-7-16)29-19-11-10-18(12-15(19)13-27-29)31-20(14-4-2-1-3-5-14)21(28-30)22(24,25)26/h1-13,20,30H/b28-21+
• InChIKey: FDAKYTNDEYAXPF-SGWCAAJKSA-N
• XLogP: 5.68
• TPSA: 59.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.37
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine?

The IUPAC name of (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine (CID 143700945) is (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine is O/N=C(\C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1)C(F)(F)F.

What is the InChIKey of (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine?

The InChIKey is FDAKYTNDEYAXPF-SGWCAAJKSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-16-6-8-17(9-7-16)29-19-11-10-18(12-15(19)13-27-29)31-20(14-4-2-1-3-5-14)21(28-30)22(24,25)26/h1-13,20,30H/b28-21+.

What are the key properties of (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine?

(NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine has a molecular weight of 429.37 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1,1,1-trifluoro-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-3-phenylpropan-2-ylidene]hydroxylamine is sourced from PubChem (CID 143700945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).