2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol

C25H24F2N2O4 — CID 86303134

IUPAC2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol
SMILESO=[N+]([O-])c1ccc(CNC2COC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)cc1
InChIInChI=1S/C25H24F2N2O4/c26-19-7-3-17(4-8-19)25(18-5-9-20(27)10-6-18)24-13-23(30)22(15-33-24)28-14-16-1-11-21(12-2-16)29(31)32/h1-12,22-25,28,30H,13-15H2
InChIKeyVZHSHKKITHYSEO-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.31
Rot. Bonds7

About 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol

2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol (PubChem CID 86303134) has the molecular formula C25H24F2N2O4 and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol
PubChem CID86303134
Molecular FormulaC25H24F2N2O4
Molecular Weight454.47 g/mol
Exact Mass454.17
IUPAC Name2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol
SMILESO=[N+]([O-])c1ccc(CNC2COC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)cc1
InChIInChI=1S/C25H24F2N2O4/c26-19-7-3-17(4-8-19)25(18-5-9-20(27)10-6-18)24-13-23(30)22(15-33-24)28-14-16-1-11-21(12-2-16)29(31)32/h1-12,22-25,28,30H,13-15H2
InChIKeyVZHSHKKITHYSEO-UHFFFAOYSA-N
XLogP4.31
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol (CID 86303134) is 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol is O=[N+]([O-])c1ccc(CNC2COC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)cc1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol?
The InChIKey is VZHSHKKITHYSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O4/c26-19-7-3-17(4-8-19)25(18-5-9-20(27)10-6-18)24-13-23(30)22(15-33-24)28-14-16-1-11-21(12-2-16)29(31)32/h1-12,22-25,28,30H,13-15H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol?
2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol has a molecular weight of 454.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 86303134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).