N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine

C23H21BFNO2 — CID 25185522

IUPACN-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine
SMILESCC(/N=C/c1ccccc1B1OC[C@H](c2ccccc2)O1)c1ccc(F)cc1
InChIInChI=1S/C23H21BFNO2/c1-17(18-11-13-21(25)14-12-18)26-15-20-9-5-6-10-22(20)24-27-16-23(28-24)19-7-3-2-4-8-19/h2-15,17,23H,16H2,1H3/b26-15+/t17?,23-/m1/s1
InChIKeyMGWWTIDQZJLXGT-ZHQVUHIPSA-N
MW373.24 g/mol
LogP4.49
Rot. Bonds5

About N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine

N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine (PubChem CID 25185522) has the molecular formula C23H21BFNO2 and a molecular weight of 373.24 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine
PubChem CID25185522
Molecular FormulaC23H21BFNO2
Molecular Weight373.24 g/mol
Exact Mass373.16
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine
SMILESCC(/N=C/c1ccccc1B1OC[C@H](c2ccccc2)O1)c1ccc(F)cc1
InChIInChI=1S/C23H21BFNO2/c1-17(18-11-13-21(25)14-12-18)26-15-20-9-5-6-10-22(20)24-27-16-23(28-24)19-7-3-2-4-8-19/h2-15,17,23H,16H2,1H3/b26-15+/t17?,23-/m1/s1
InChIKeyMGWWTIDQZJLXGT-ZHQVUHIPSA-N
XLogP4.49
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.49
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,5R)-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 44550907
(4R,5R)-2-(2-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 101797567
(4R,5R)-2-(3-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 101797569
2-(4-Fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 75066553
(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
methyl (4S,5R)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185523
1-[5-fluoro-2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-(1-phenylethyl)methanimine
CID 25185524
methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185525
N-[1-(4-fluorophenyl)ethyl]-1-[2-(4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 25189384
(E)-1-(2,5-diphenyl-2H-imidazol-4-yl)-N-[(2-fluorophenyl)methoxy]methanimine
CID 71492479

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine (CID 25185522) is N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine is CC(/N=C/c1ccccc1B1OC[C@H](c2ccccc2)O1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine?
The InChIKey is MGWWTIDQZJLXGT-ZHQVUHIPSA-N. The full InChI is InChI=1S/C23H21BFNO2/c1-17(18-11-13-21(25)14-12-18)26-15-20-9-5-6-10-22(20)24-27-16-23(28-24)19-7-3-2-4-8-19/h2-15,17,23H,16H2,1H3/b26-15+/t17?,23-/m1/s1.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine?
N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine has a molecular weight of 373.24 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine is sourced from PubChem (CID 25185522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).