7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 235089
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: CC1(C)CC(N)c2ccc(F)cc2O1
• Canonical SMILES: NC1CC(C)(C)Oc2c1ccc(c2)F
• InChI: InChI=1S/C11H14FNO/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,9H,6,13H2,1-2H3
• InChIKey: YWKAMJZSIYJVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 7-fluoro-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine
• Synonyms: 7-fluoro-2,2-dimethyl-3,4-dihydro-2H-chromen-4-ylamine

Database IDs

• MDL Number: MFCD20485241
• PubChem SID: 164290999
• PubChem CID: 68594310

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1961423
• LogD (pH = 7.4): 0.055730846
• Log P: 1.7293985
• Molar Refractivity: 52.8346 cm^3
• Polarizability: 20.660206 Å^3
• Polar Surface Area: 35.25 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.279

Product Information

• Purity: 95%