(2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol

C23H17F8NO3 — CID 59040118

About (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol

(2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol (PubChem CID 59040118) has the molecular formula C23H17F8NO3 and a molecular weight of 507.38 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol
• PubChem CID: 59040118
• Molecular Formula: C23H17F8NO3
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.11
• IUPAC Name: (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol
• SMILES: O[C@H](CN(Oc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C23H17F8NO3/c24-21(25,23(29,30)31)15-6-4-11-19(12-15)35-32(14-20(33)22(26,27)28)16-7-5-10-18(13-16)34-17-8-2-1-3-9-17/h1-13,20,33H,14H2/t20-/m1/s1
• InChIKey: CAHVNXZUNXXSDE-HXUWFJFHSA-N
• XLogP: 6.86
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol (CID 59040118) is (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol is O[C@H](CN(Oc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol?

The InChIKey is CAHVNXZUNXXSDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17F8NO3/c24-21(25,23(29,30)31)15-6-4-11-19(12-15)35-32(14-20(33)22(26,27)28)16-7-5-10-18(13-16)34-17-8-2-1-3-9-17/h1-13,20,33H,14H2/t20-/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol?

(2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol has a molecular weight of 507.38 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-(N-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-phenoxyanilino)propan-2-ol is sourced from PubChem (CID 59040118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).