(1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 236735
• Molecular Formular: C9H11Cl2F2NO
• Molecular Mass: 258.0925464
• Monoisotopic Mass: 257.01857578
• SMILES: c1(c(OC(F)F)ccc(c1)Cl)[C@H](N)C.Cl
• Canonical SMILES: FC(Oc1ccc(cc1[C@H](N)C)Cl)F.Cl
• InChI: InChI=1S/C9H10ClF2NO.ClH/c1-5(13)7-4-6(10)2-3-8(7)14-9(11)12;/h2-5,9H,13H2,1H3;1H/t5-;/m1./s1
• InChIKey: ZCPBUTRVGCQISG-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]ethanamine hydrochloride
• Synonyms: (1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22369848
• PubChem SID: 164292645
• PubChem CID: 71755772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.025655337
• LogD (pH = 7.4): 1.2607515
• Log P: 2.888721
• Molar Refractivity: 50.2271 cm^3
• Polarizability: 19.467773 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%