(2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol

C25H21F7INO2 — CID 59040117

About (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol

(2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol (PubChem CID 59040117) has the molecular formula C25H21F7INO2 and a molecular weight of 627.34 g/mol. Its IUPAC name is (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol
• PubChem CID: 59040117
• Molecular Formula: C25H21F7INO2
• Molecular Weight: 627.34 g/mol
• Exact Mass: 627.05
• IUPAC Name: (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol
• SMILES: O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)CC(F)(F)I
• InChI: InChI=1S/C25H21F7INO2/c26-23(27,33)14-20(35)16-34(15-17-6-4-7-18(12-17)24(28,29)25(30,31)32)19-8-5-11-22(13-19)36-21-9-2-1-3-10-21/h1-13,20,35H,14-16H2/t20-/m0/s1
• InChIKey: XMXRATOFOKCDCM-FQEVSTJZSA-N
• XLogP: 7.92
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.34
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol?

The IUPAC name of (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol (CID 59040117) is (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol.

What is the SMILES notation for (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol?

The canonical SMILES for (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol is O[C@H](CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)CC(F)(F)I.

What is the InChIKey of (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol?

The InChIKey is XMXRATOFOKCDCM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F7INO2/c26-23(27,33)14-20(35)16-34(15-17-6-4-7-18(12-17)24(28,29)25(30,31)32)19-8-5-11-22(13-19)36-21-9-2-1-3-10-21/h1-13,20,35H,14-16H2/t20-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol?

(2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol has a molecular weight of 627.34 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol is sourced from PubChem (CID 59040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).