2-(3-chloro-4-fluorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 15333
• Molecular Formular: C11H14Cl2FNO
• Molecular Mass: 266.1393632
• Monoisotopic Mass: 265.04364765
• SMILES: c1cc(OCC2CCCN2)cc(c1F)Cl.Cl
• Canonical SMILES: Fc1ccc(cc1Cl)OCC1CCCN1.Cl
• InChI: InChI=1S/C11H13ClFNO.ClH/c12-10-6-9(3-4-11(10)13)15-7-8-2-1-5-14-8;/h3-4,6,8,14H,1-2,5,7H2;1H
• InChIKey: XZCRBSAAGLOLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-Chloro-4-fluorophenyl 2-pyrrolidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD08727957
• PubChem SID: 160978640
• PubChem CID: 17178024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57100594
• LogD (pH = 7.4): -0.20036542
• Log P: 2.6634822
• Molar Refractivity: 57.478 cm^3
• Polarizability: 22.601595 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false