1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol

C27H26F7NO2 — CID 22564240

About 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol

1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol (PubChem CID 22564240) has the molecular formula C27H26F7NO2 and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
• PubChem CID: 22564240
• Molecular Formula: C27H26F7NO2
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
• SMILES: CC(C)C(O)CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H26F7NO2/c1-17(2)25(36)15-35(14-19-12-21(27(32,33)34)9-10-24(19)28)22-7-4-8-23(13-22)37-16-18-5-3-6-20(11-18)26(29,30)31/h3-13,17,25,36H,14-16H2,1-2H3
• InChIKey: IHHFMNYPTGUPAA-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol?

The IUPAC name of 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol (CID 22564240) is 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol.

What is the SMILES notation for 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol?

The canonical SMILES for 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol is CC(C)C(O)CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(OCc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol?

The InChIKey is IHHFMNYPTGUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7NO2/c1-17(2)25(36)15-35(14-19-12-21(27(32,33)34)9-10-24(19)28)22-7-4-8-23(13-22)37-16-18-5-3-6-20(11-18)26(29,30)31/h3-13,17,25,36H,14-16H2,1-2H3.

What are the key properties of 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol?

1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol has a molecular weight of 529.50 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol is sourced from PubChem (CID 22564240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).