(2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol

C25H19F8NO — CID 143472220

About (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol (PubChem CID 143472220) has the molecular formula C25H19F8NO and a molecular weight of 501.42 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol
• PubChem CID: 143472220
• Molecular Formula: C25H19F8NO
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.13
• IUPAC Name: (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol
• SMILES: C[C@](/C(=N/C[C@@H](O)C(F)(F)F)c1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H19F8NO/c1-23(16-7-9-19(26)10-8-16,17-11-18(24(28,29)30)13-20(27)12-17)22(15-5-3-2-4-6-15)34-14-21(35)25(31,32)33/h2-13,21,35H,14H2,1H3/b34-22+/t21-,23+/m1/s1
• InChIKey: RIBQNJMQQYIPBH-IZGMAMMXSA-N
• XLogP: 6.70
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol (CID 143472220) is (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol is C[C@](/C(=N/C[C@@H](O)C(F)(F)F)c1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol?

The InChIKey is RIBQNJMQQYIPBH-IZGMAMMXSA-N. The full InChI is InChI=1S/C25H19F8NO/c1-23(16-7-9-19(26)10-8-16,17-11-18(24(28,29)30)13-20(27)12-17)22(15-5-3-2-4-6-15)34-14-21(35)25(31,32)33/h2-13,21,35H,14H2,1H3/b34-22+/t21-,23+/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol?

(2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol has a molecular weight of 501.42 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-3-[[(2S)-2-(4-fluorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-phenylpropylidene]amino]propan-2-ol is sourced from PubChem (CID 143472220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).