4-fluoro-2-(1,2,3,4-tetrahydroquinolin-1-ylmethyl)aniline

• ChemBase ID: 49203
• Molecular Formular: C16H17FN2
• Molecular Mass: 256.3179832
• Monoisotopic Mass: 256.13757677
• SMILES: N1(Cc2c(ccc(c2)F)N)c2c(CCC1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCc2c1cccc2)N
• InChI: InChI=1S/C16H17FN2/c17-14-7-8-15(18)13(10-14)11-19-9-3-5-12-4-1-2-6-16(12)19/h1-2,4,6-8,10H,3,5,9,11,18H2
• InChIKey: QLIHGYOBIUYVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(1,2,3,4-tetrahydroquinolin-1-ylmethyl)aniline
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-fluoroaniline
• Synonyms: 2-[3,4-Dihydro-1(2H)-quinolinylmethyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD12465055
• PubChem SID: 162053966
• PubChem CID: 43443713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.597491
• LogD (pH = 7.4): 3.6039135
• Log P: 3.603996
• Molar Refractivity: 77.9266 cm^3
• Polarizability: 28.407717 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false