1-(4-fluorophenyl)-1,4-diazepane; acetic acid

• ChemBase ID: 143919
• Molecular Formular: C13H19FN2O2
• Molecular Mass: 254.3005632
• Monoisotopic Mass: 254.14305608
• SMILES: CC(=O)O.c1cc(ccc1N1CCCNCC1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCNCCC1.CC(=O)O
• InChI: InChI=1S/C11H15FN2.C2H4O2/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;1-2(3)4/h2-5,13H,1,6-9H2;1H3,(H,3,4)
• InChIKey: PBXZKECCOIHYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1,4-diazepane; acetic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-1,4-diazepane; acetic acid
• Synonyms: 1-(4-Fluorophenyl)-1,4-diazepane acetate

Database IDs

• MDL Number: MFCD11841252
• PubChem SID: 162238136
• PubChem CID: 45595811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4475776
• LogD (pH = 7.4): -0.4968584
• Log P: 1.748023
• Molar Refractivity: 56.3238 cm^3
• Polarizability: 21.122442 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H19FN2O2

DETAILS

Sigma Aldrich - CBR00601

Other Notes
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