(3S)-4-[(2-chloro-5-fluorophenyl)methyl]-3-ethylmorpholine

• ChemBase ID: 748319
• Molecular Formular: C13H17ClFNO
• Molecular Mass: 257.7315832
• Monoisotopic Mass: 257.09827007
• SMILES: N1(Cc2c(ccc(c2)F)Cl)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C13H17ClFNO/c1-2-12-9-17-6-5-16(12)8-10-7-11(15)3-4-13(10)14/h3-4,7,12H,2,5-6,8-9H2,1H3/t12-/m0/s1
• InChIKey: SBLGXBKFERHQSU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[(2-chloro-5-fluorophenyl)methyl]-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-[(2-chloro-5-fluorophenyl)methyl]-3-ethylmorpholine
• Synonyms: (3S)-4-(2-chloro-5-fluorobenzyl)-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8552403
• LogD (pH = 7.4): 3.369245
• Log P: 3.3819861
• Molar Refractivity: 67.6392 cm^3
• Polarizability: 26.247202 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.8
• LOG S: -2.46
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3