4-(2-fluoro-4-nitrophenoxy)piperidine hydrochloride

• ChemBase ID: 66590
• Molecular Formular: C11H14ClFN2O3
• Molecular Mass: 276.6918632
• Monoisotopic Mass: 276.06769822
• SMILES: N1CCC(CC1)Oc1c(cc(cc1)[N+](=O)[O-])F.Cl
• Canonical SMILES: Fc1cc(ccc1OC1CCNCC1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H13FN2O3.ClH/c12-10-7-8(14(15)16)1-2-11(10)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H
• InChIKey: SZNGUCUIIZZAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoro-4-nitrophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-fluoro-4-nitrophenoxy)piperidine hydrochloride
• Synonyms: 4-(2-Fluoro-4-nitrophenoxy)piperidine hydrochloride; 4-(2-Fluoro-4-nitrophenoxy)-piperidine hydrochloride

Database IDs

• CAS Number: 1189653-33-5
• MDL Number: MFCD08448693
• PubChem SID: 162032327
• PubChem CID: 45036928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6653798
• LogD (pH = 7.4): -0.82105994
• Log P: 1.5420189
• Molar Refractivity: 59.2145 cm^3
• Polarizability: 22.631687 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%