tert-butyl N-[(4-fluorophenyl)[(Z)-N'-hydroxycarbamimidoyl]methyl]carbamate

• ChemBase ID: 262154
• Molecular Formular: C13H18FN3O3
• Molecular Mass: 283.2987232
• Monoisotopic Mass: 283.13321967
• SMILES: C(=O)(NC(/C(=N/O)/N)c1ccc(cc1)F)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccc(cc1)F)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C13H18FN3O3/c1-13(2,3)20-12(18)16-10(11(15)17-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H2,15,17)(H,16,18)
• InChIKey: OBGKFZGAXUKVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-fluorophenyl)[(Z)-N'-hydroxycarbamimidoyl]methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-fluorophenyl)[(Z)-N'-hydroxycarbamimidoyl]methyl]carbamate
• Synonyms: tert-butyl N-[(4-fluorophenyl)(N'-hydroxycarbamimidoyl)methyl]carbamate

Database IDs

• MDL Number: MFCD12913083
• PubChem SID: 164318064
• PubChem CID: 45791984

CALCULATED PROPERTIES

• Acid pKa: 9.397439
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6771997
• LogD (pH = 7.4): 1.6789064
• Log P: 1.683457
• Molar Refractivity: 71.2167 cm^3
• Polarizability: 27.427313 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%