6-fluoro-N-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 246520
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: c12c(cc(cc2)F)CCCC1NC(C)C
• Canonical SMILES: CC(NC1CCCc2c1ccc(c2)F)C
• InChI: InChI=1S/C13H18FN/c1-9(2)15-13-5-3-4-10-8-11(14)6-7-12(10)13/h6-9,13,15H,3-5H2,1-2H3
• InChIKey: NOBJVFXBYOCTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: 6-fluoro-N-isopropyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: 6-fluoro-N-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-amine

Database IDs

• MDL Number: MFCD23144314
• PubChem SID: 164302430
• PubChem CID: 71758016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22584343
• LogD (pH = 7.4): 1.035455
• Log P: 3.4364724
• Molar Refractivity: 60.8716 cm^3
• Polarizability: 23.584175 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.464

Product Information

• Purity: 95%