1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

C28H25F8NO2 — CID 10281123

About 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (PubChem CID 10281123) has the molecular formula C28H25F8NO2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
• PubChem CID: 10281123
• Molecular Formula: C28H25F8NO2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
• InChI: InChI=1S/C28H25F8NO2/c29-26(30,28(34,35)36)21-8-3-5-18(13-21)16-37(17-25(38)27(31,32)33)22-9-4-10-23(15-22)39-24-12-11-19-6-1-2-7-20(19)14-24/h3-5,8-15,25,38H,1-2,6-7,16-17H2
• InChIKey: QLKFFVYKPJREMZ-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (CID 10281123) is 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

The InChIKey is QLKFFVYKPJREMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F8NO2/c29-26(30,28(34,35)36)21-8-3-5-18(13-21)16-37(17-25(38)27(31,32)33)22-9-4-10-23(15-22)39-24-12-11-19-6-1-2-7-20(19)14-24/h3-5,8-15,25,38H,1-2,6-7,16-17H2.

What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol has a molecular weight of 559.50 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is sourced from PubChem (CID 10281123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).