1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol

C24H20ClF6NO3 — CID 20614086

About 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol

1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 20614086) has the molecular formula C24H20ClF6NO3 and a molecular weight of 519.87 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 20614086
• Molecular Formula: C24H20ClF6NO3
• Molecular Weight: 519.87 g/mol
• Exact Mass: 519.10
• IUPAC Name: 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
• SMILES: OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)Cl
• InChI: InChI=1S/C24H20ClF6NO3/c25-23(28,29)21(33)15-32(14-16-6-4-11-20(12-16)35-24(30,31)22(26)27)17-7-5-10-19(13-17)34-18-8-2-1-3-9-18/h1-13,21-22,33H,14-15H2
• InChIKey: DESHDXDEJPGMEL-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.87
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 20614086) is 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

What is the SMILES notation for 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The canonical SMILES for 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)Cl.

What is the InChIKey of 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

The InChIKey is DESHDXDEJPGMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF6NO3/c25-23(28,29)21(33)15-32(14-16-6-4-11-20(12-16)35-24(30,31)22(26)27)17-7-5-10-19(13-17)34-18-8-2-1-3-9-18/h1-13,21-22,33H,14-15H2.

What are the key properties of 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?

1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 519.87 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 20614086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).