4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

• ChemBase ID: 290071
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: N#Cc1ccc([C@@](O)(c2ccc(F)cc2)CCCN(C)C)c(CO)c1
• Canonical SMILES: OCc1cc(C#N)ccc1[C@@](c1ccc(cc1)F)(CCCN(C)C)O
• InChI: InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3/t20-/m0/s1
• InChIKey: GNULRNVWXYXBQY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
• Synonyms: (S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile

Database IDs

• CAS Number: 488787-59-3
• PubChem SID: 180675602
• PubChem CID: 7472057

CALCULATED PROPERTIES

• Acid pKa: 13.235948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7755072
• LogD (pH = 7.4): 0.53039724
• Log P: 2.6026006
• Molar Refractivity: 97.5303 cm^3
• Polarizability: 37.039406 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%