3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol

C28H28F7NO4 — CID 22564321

About 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol

3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol (PubChem CID 22564321) has the molecular formula C28H28F7NO4 and a molecular weight of 575.52 g/mol. Its IUPAC name is 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol.

Molecular Properties

• Compound Name: 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol
• PubChem CID: 22564321
• Molecular Formula: C28H28F7NO4
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.19
• IUPAC Name: 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol
• SMILES: CC(C)C(O)CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C28H28F7NO4/c1-18(2)25(37)16-36(15-19-6-3-10-23(12-19)39-27(31,32)26(29)30)21-8-5-9-22(14-21)38-17-20-7-4-11-24(13-20)40-28(33,34)35/h3-14,18,25-26,37H,15-17H2,1-2H3
• InChIKey: BUXUVCLOFIEZLL-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol?

The IUPAC name of 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol (CID 22564321) is 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol.

What is the SMILES notation for 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol?

The canonical SMILES for 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol is CC(C)C(O)CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol?

The InChIKey is BUXUVCLOFIEZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F7NO4/c1-18(2)25(37)16-36(15-19-6-3-10-23(12-19)39-27(31,32)26(29)30)21-8-5-9-22(14-21)38-17-20-7-4-11-24(13-20)40-28(33,34)35/h3-14,18,25-26,37H,15-17H2,1-2H3.

What are the key properties of 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol?

3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol has a molecular weight of 575.52 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol is sourced from PubChem (CID 22564321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).