5-fluoro-2-(3-methylpiperidin-1-yl)aniline hydrochloride

• ChemBase ID: 22058
• Molecular Formular: C12H18ClFN2
• Molecular Mass: 244.7361232
• Monoisotopic Mass: 244.11425449
• SMILES: Cl.c1c(cc(c(c1)N1CC(CCC1)C)N)F
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1N)F.Cl
• InChI: InChI=1S/C12H17FN2.ClH/c1-9-3-2-6-15(8-9)12-5-4-10(13)7-11(12)14;/h4-5,7,9H,2-3,6,8,14H2,1H3;1H
• InChIKey: OBZVOVZVEMAWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(3-methylpiperidin-1-yl)aniline hydrochloride
• IUPAC Traditional name: 5-fluoro-2-(3-methylpiperidin-1-yl)aniline hydrochloride
• Synonyms: 5-Fluoro-2-(3-methylpiperidin-1-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD08692450
• PubChem SID: 160985365
• PubChem CID: 16192915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5420268
• LogD (pH = 7.4): 2.6094732
• Log P: 2.6104047
• Molar Refractivity: 62.017 cm^3
• Polarizability: 22.580177 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false