2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

C48H36F36N2O11 — CID 158694594

About 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol (PubChem CID 158694594) has the molecular formula C48H36F36N2O11 and a molecular weight of 1500.75 g/mol. Its IUPAC name is 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
• PubChem CID: 158694594
• Molecular Formula: C48H36F36N2O11
• Molecular Weight: 1500.75 g/mol
• Exact Mass: 1500.17
• IUPAC Name: 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
• SMILES: CC(O)(c1cc(N)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc(O)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc([N+](=O)[O-])cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C12H8F9NO4.C12H10F9NO2.C12H9F9O3.C12H9F9O2/c1-8(23,10(13,14)15)5-2-6(4-7(3-5)22(25)26)9(24,11(16,17)18)12(19,20)21;2*1-8(23,10(13,14)15)5-2-6(4-7(22)3-5)9(24,11(16,17)18)12(19,20)21;1-8(22,10(13,14)15)6-3-2-4-7(5-6)9(23,11(16,17)18)12(19,20)21/h2-4,23-24H,1H3;2-4,23-24H,22H2,1H3;2-4,22-24H,1H3;2-5,22-23H,1H3
• InChIKey: IGTXCAQXLYPBIJ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 251.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1500.75
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?

The IUPAC name of 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol (CID 158694594) is 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol.

What is the SMILES notation for 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?

The canonical SMILES for 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol is CC(O)(c1cc(N)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc(O)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cc([N+](=O)[O-])cc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.CC(O)(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?

The InChIKey is IGTXCAQXLYPBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F9NO4.C12H10F9NO2.C12H9F9O3.C12H9F9O2/c1-8(23,10(13,14)15)5-2-6(4-7(3-5)22(25)26)9(24,11(16,17)18)12(19,20)21;2*1-8(23,10(13,14)15)5-2-6(4-7(22)3-5)9(24,11(16,17)18)12(19,20)21;1-8(22,10(13,14)15)6-3-2-4-7(5-6)9(23,11(16,17)18)12(19,20)21/h2-4,23-24H,1H3;2-4,23-24H,22H2,1H3;2-4,22-24H,1H3;2-5,22-23H,1H3.

What are the key properties of 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?

2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol has a molecular weight of 1500.75 g/mol, XLogP of 14.27, 9 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol;1,1,1,3,3,3-hexafluoro-2-[3-nitro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 158694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).