(4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone

C22H22F6N2O2 — CID 86670979

About (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone

(4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone (PubChem CID 86670979) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone
• PubChem CID: 86670979
• Molecular Formula: C22H22F6N2O2
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.16
• IUPAC Name: (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone
• SMILES: Nc1ccc(C(=O)C2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C22H22F6N2O2/c23-21(24,25)20(32,22(26,27)28)17-5-1-14(2-6-17)13-30-11-9-16(10-12-30)19(31)15-3-7-18(29)8-4-15/h1-8,16,32H,9-13,29H2
• InChIKey: IXAJZIFXTWCVCZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone?

The IUPAC name of (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone (CID 86670979) is (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone is Nc1ccc(C(=O)C2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone?

The InChIKey is IXAJZIFXTWCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c23-21(24,25)20(32,22(26,27)28)17-5-1-14(2-6-17)13-30-11-9-16(10-12-30)19(31)15-3-7-18(29)8-4-15/h1-8,16,32H,9-13,29H2.

What are the key properties of (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone?

(4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone has a molecular weight of 460.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 86670979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).