2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-fluoroaniline

• ChemBase ID: 285747
• Molecular Formular: C11H10FN3O
• Molecular Mass: 219.2150032
• Monoisotopic Mass: 219.08079018
• SMILES: n1c(c2c(ccc(c2)F)N)onc1C1CC1
• Canonical SMILES: Fc1ccc(c(c1)c1onc(n1)C1CC1)N
• InChI: InChI=1S/C11H10FN3O/c12-7-3-4-9(13)8(5-7)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2
• InChIKey: NWBFUGRXSUCCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-fluoroaniline
• IUPAC Traditional name: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-fluoroaniline
• Synonyms: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-fluoroaniline

Database IDs

• MDL Number: MFCD11120780
• PubChem SID: 180671278
• PubChem CID: 29286737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.438389
• LogD (pH = 7.4): 2.4384336
• Log P: 2.4384341
• Molar Refractivity: 68.7161 cm^3
• Polarizability: 21.278704 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%