1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol

C29H30F5NO2 — CID 10311556

About 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol (PubChem CID 10311556) has the molecular formula C29H30F5NO2 and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol
• PubChem CID: 10311556
• Molecular Formula: C29H30F5NO2
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol
• SMILES: CC(C)c1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)CC(O)C3CC3)c2)c1
• InChI: InChI=1S/C29H30F5NO2/c1-19(2)22-7-4-10-25(15-22)37-26-11-5-9-24(16-26)35(18-27(36)21-12-13-21)17-20-6-3-8-23(14-20)28(30,31)29(32,33)34/h3-11,14-16,19,21,27,36H,12-13,17-18H2,1-2H3
• InChIKey: NROWVFPBOQUBSC-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	8.03
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-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol?

The IUPAC name of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol (CID 10311556) is 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol.

What is the SMILES notation for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol?

The canonical SMILES for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol is CC(C)c1cccc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)CC(O)C3CC3)c2)c1.

What is the InChIKey of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol?

The InChIKey is NROWVFPBOQUBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5NO2/c1-19(2)22-7-4-10-25(15-22)37-26-11-5-9-24(16-26)35(18-27(36)21-12-13-21)17-20-6-3-8-23(14-20)28(30,31)29(32,33)34/h3-11,14-16,19,21,27,36H,12-13,17-18H2,1-2H3.

What are the key properties of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol?

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol has a molecular weight of 519.55 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol is sourced from PubChem (CID 10311556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).