(2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol

C27H20F7NO3 — CID 123711332

About (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol (PubChem CID 123711332) has the molecular formula C27H20F7NO3 and a molecular weight of 539.45 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol
• PubChem CID: 123711332
• Molecular Formula: C27H20F7NO3
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.13
• IUPAC Name: (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol
• SMILES: O[C@@H](CN(Cc1cccc(C(F)(F)F)c1F)c1cccc(Oc2cccc(-c3ccco3)c2)c1)C(F)(F)F
• InChI: InChI=1S/C27H20F7NO3/c28-25-18(6-2-10-22(25)26(29,30)31)15-35(16-24(36)27(32,33)34)19-7-3-9-21(14-19)38-20-8-1-5-17(13-20)23-11-4-12-37-23/h1-14,24,36H,15-16H2/t24-/m0/s1
• InChIKey: FQUJAELRDKTLTQ-DEOSSOPVSA-N
• XLogP: 7.83
• TPSA: 45.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol (CID 123711332) is (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol is O[C@@H](CN(Cc1cccc(C(F)(F)F)c1F)c1cccc(Oc2cccc(-c3ccco3)c2)c1)C(F)(F)F.

What is the InChIKey of (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol?

The InChIKey is FQUJAELRDKTLTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H20F7NO3/c28-25-18(6-2-10-22(25)26(29,30)31)15-35(16-24(36)27(32,33)34)19-7-3-9-21(14-19)38-20-8-1-5-17(13-20)23-11-4-12-37-23/h1-14,24,36H,15-16H2/t24-/m0/s1.

What are the key properties of (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol?

(2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol has a molecular weight of 539.45 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-3-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[3-(furan-2-yl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 123711332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).