[3-fluoro-4-(propan-2-yloxy)phenyl]methanamine

• ChemBase ID: 271155
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1(c(cc(cc1)CN)F)OC(C)C
• Canonical SMILES: NCc1ccc(c(c1)F)OC(C)C
• InChI: InChI=1S/C10H14FNO/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7H,6,12H2,1-2H3
• InChIKey: FRQFQUTWKWQNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(propan-2-yloxy)phenyl]methanamine
• IUPAC Traditional name: (3-fluoro-4-isopropoxyphenyl)methanamine
• Synonyms: [3-fluoro-4-(propan-2-yloxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD11191825
• PubChem SID: 164327065
• PubChem CID: 28965840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1110641
• LogD (pH = 7.4): -0.042223614
• Log P: 1.857428
• Molar Refractivity: 50.3784 cm^3
• Polarizability: 19.545958 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%