4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol

C29H28F9NO3 — CID 87152247

About 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol

4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol (PubChem CID 87152247) has the molecular formula C29H28F9NO3 and a molecular weight of 609.53 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol
• PubChem CID: 87152247
• Molecular Formula: C29H28F9NO3
• Molecular Weight: 609.53 g/mol
• Exact Mass: 609.19
• IUPAC Name: 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol
• SMILES: CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
• InChI: InChI=1S/C29H28F9NO3/c1-17(2)41-25-12-19(8-9-24(25)31)27(14-18-6-4-3-5-7-18,39-16-22(40)15-28(34,35)36)20-10-21(30)13-23(11-20)42-29(37,38)26(32)33/h3-13,17,22,26,39-40H,14-16H2,1-2H3/t22?,27-/m1/s1
• InChIKey: NLHDRCOQUOAVMY-RZIURPKCSA-N
• XLogP: 7.38
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol?

The IUPAC name of 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol (CID 87152247) is 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol.

What is the SMILES notation for 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol?

The canonical SMILES for 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol is CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.

What is the InChIKey of 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol?

The InChIKey is NLHDRCOQUOAVMY-RZIURPKCSA-N. The full InChI is InChI=1S/C29H28F9NO3/c1-17(2)41-25-12-19(8-9-24(25)31)27(14-18-6-4-3-5-7-18,39-16-22(40)15-28(34,35)36)20-10-21(30)13-23(11-20)42-29(37,38)26(32)33/h3-13,17,22,26,39-40H,14-16H2,1-2H3/t22?,27-/m1/s1.

What are the key properties of 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol?

4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol has a molecular weight of 609.53 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]butan-2-ol is sourced from PubChem (CID 87152247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).