2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine hydrochloride

• ChemBase ID: 259783
• Molecular Formular: C11H14Cl2FN
• Molecular Mass: 250.1399632
• Monoisotopic Mass: 249.04873303
• SMILES: c1(CC2NCCC2)c(F)cccc1Cl.Cl
• Canonical SMILES: Fc1cccc(c1CC1CCCN1)Cl.Cl
• InChI: InChI=1S/C11H13ClFN.ClH/c12-10-4-1-5-11(13)9(10)7-8-3-2-6-14-8;/h1,4-5,8,14H,2-3,6-7H2;1H
• InChIKey: REBMQIXDPWDKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine hydrochloride
• Synonyms: 2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD12197033
• PubChem SID: 164315693
• PubChem CID: 42956327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.20486969
• LogD (pH = 7.4): 0.055978592
• Log P: 3.032567
• Molar Refractivity: 56.2934 cm^3
• Polarizability: 21.790833 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%