tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

• ChemBase ID: 276596
• Molecular Formular: C14H19FN2O2
• Molecular Mass: 266.3112632
• Monoisotopic Mass: 266.14305608
• SMILES: c12c(NCCC1NC(=O)OC(C)(C)C)cc(cc2)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNc2c1ccc(c2)F
• InChI: InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-11-6-7-16-12-8-9(15)4-5-10(11)12/h4-5,8,11,16H,6-7H2,1-3H3,(H,17,18)
• InChIKey: HPLDNNWWDALARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• Synonyms: tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

Database IDs

• MDL Number: MFCD19382236
• PubChem SID: 164332506
• PubChem CID: 54594253

CALCULATED PROPERTIES

• Acid pKa: 13.52218
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1528318
• LogD (pH = 7.4): 2.1547685
• Log P: 2.1547935
• Molar Refractivity: 72.3812 cm^3
• Polarizability: 27.062464 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.736

Product Information

• Purity: 95%