1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine

C24H23BFNO2 — CID 102037811

IUPAC1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
SMILESC[C@@H](/N=C/c1ccc(F)cc1B1OCC[C@H](c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C24H23BFNO2/c1-18(19-8-4-2-5-9-19)27-17-21-12-13-22(26)16-23(21)25-28-15-14-24(29-25)20-10-6-3-7-11-20/h2-13,16-18,24H,14-15H2,1H3/b27-17+/t18-,24-/m1/s1
InChIKeyFGVLLONXESSKHA-DBHUJENISA-N
MW387.26 g/mol
LogP4.88
Rot. Bonds5

About 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine

1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine (PubChem CID 102037811) has the molecular formula C24H23BFNO2 and a molecular weight of 387.26 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
PubChem CID102037811
Molecular FormulaC24H23BFNO2
Molecular Weight387.26 g/mol
Exact Mass387.18
IUPAC Name1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
SMILESC[C@@H](/N=C/c1ccc(F)cc1B1OCC[C@H](c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C24H23BFNO2/c1-18(19-8-4-2-5-9-19)27-17-21-12-13-22(26)16-23(21)25-28-15-14-24(29-25)20-10-6-3-7-11-20/h2-13,16-18,24H,14-15H2,1H3/b27-17+/t18-,24-/m1/s1
InChIKeyFGVLLONXESSKHA-DBHUJENISA-N
XLogP4.88
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R,6R)-2-(4-fluorophenyl)-6-methyl-4-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 11558079
1-[5-fluoro-2-(4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(1-phenylethyl)methanimine
CID 25185242
1-[5-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-(1-phenylethyl)methanimine
CID 25185246
N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine
CID 25185522
1-[5-fluoro-2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-(1-phenylethyl)methanimine
CID 25185524
N-[1-(4-fluorophenyl)ethyl]-1-[2-(4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 25189384
1-[4-fluoro-2-[(4R)-4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102037801
1-[4-fluoro-2-[(4S)-4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102037802
1-[4-fluoro-2-[(4R)-4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
CID 102037803
1-[4-fluoro-2-[(4S)-4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
CID 102037804
1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102037810
N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylmethanimine
CID 11313079

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
The IUPAC name of 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine (CID 102037811) is 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine.
What is the SMILES notation for 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
The canonical SMILES for 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine is C[C@@H](/N=C/c1ccc(F)cc1B1OCC[C@H](c2ccccc2)O1)c1ccccc1.
What is the InChIKey of 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
The InChIKey is FGVLLONXESSKHA-DBHUJENISA-N. The full InChI is InChI=1S/C24H23BFNO2/c1-18(19-8-4-2-5-9-19)27-17-21-12-13-22(26)16-23(21)25-28-15-14-24(29-25)20-10-6-3-7-11-20/h2-13,16-18,24H,14-15H2,1H3/b27-17+/t18-,24-/m1/s1.
What are the key properties of 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine?
1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine has a molecular weight of 387.26 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[(4R)-4-phenyl-1,3,2-dioxaborinan-2-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine is sourced from PubChem (CID 102037811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).