2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorobenzaldehyde

• ChemBase ID: 51508
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: N1(c2c(cc(cc2)F)C=O)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: O=Cc1cc(F)ccc1N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H16FNO2/c1-9-6-15(7-10(2)17-9)13-4-3-12(14)5-11(13)8-16/h3-5,8-10H,6-7H2,1-2H3/t9-,10+
• InChIKey: RNUQESWOTDOHNX-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorobenzaldehyde
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorobenzaldehyde
• Synonyms: 2-[cis-2,6-dimethyl-1,4-oxazinan-4-yl]-5-fluorobenzenecarbaldehyde; 2-[(2R,6S)-2,6-Dimethyl-1,4-oxazinan-4-yl]-5-fluorobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD16622806
• PubChem SID: 162056271
• PubChem CID: 51072019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5511434
• LogD (pH = 7.4): 2.5511436
• Log P: 2.5511436
• Molar Refractivity: 65.1991 cm^3
• Polarizability: 24.061346 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%