3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H20F9NO3 — CID 142665984

About 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 142665984) has the molecular formula C25H20F9NO3 and a molecular weight of 553.42 g/mol. Its IUPAC name is 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 142665984
• Molecular Formula: C25H20F9NO3
• Molecular Weight: 553.42 g/mol
• Exact Mass: 553.13
• IUPAC Name: 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CNc1cccc(OCc2cc(F)cc(F)c2)c1Cc1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C25H20F9NO3/c26-16-7-15(8-17(27)11-16)13-37-21-6-2-5-20(35-12-22(36)24(30,31)32)19(21)10-14-3-1-4-18(9-14)38-25(33,34)23(28)29/h1-9,11,22-23,35-36H,10,12-13H2
• InChIKey: QJOVKDXKBSQBEQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	6.71
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 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 142665984) is 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CNc1cccc(OCc2cc(F)cc(F)c2)c1Cc1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.

What is the InChIKey of 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is QJOVKDXKBSQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F9NO3/c26-16-7-15(8-17(27)11-16)13-37-21-6-2-5-20(35-12-22(36)24(30,31)32)19(21)10-14-3-1-4-18(9-14)38-25(33,34)23(28)29/h1-9,11,22-23,35-36H,10,12-13H2.

What are the key properties of 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 553.42 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3,5-difluorophenyl)methoxy]-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 142665984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).