1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethan-1-amine

• ChemBase ID: 238001
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: c1(cc(ccc1OCC1CC1)C(N)C)F
• Canonical SMILES: Fc1cc(ccc1OCC1CC1)C(N)C
• InChI: InChI=1S/C12H16FNO/c1-8(14)10-4-5-12(11(13)6-10)15-7-9-2-3-9/h4-6,8-9H,2-3,7,14H2,1H3
• InChIKey: CCNWTEVVKOBOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethanamine
• Synonyms: 1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD11137192
• PubChem SID: 164293911
• PubChem CID: 43188975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7128813
• LogD (pH = 7.4): 0.17340158
• Log P: 2.2811973
• Molar Refractivity: 57.5718 cm^3
• Polarizability: 22.498684 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%