4-(cyclohexylmethoxy)-3-fluoroaniline

• ChemBase ID: 20407
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: c1(cc(N)ccc1OCC1CCCCC1)F
• Canonical SMILES: Nc1ccc(c(c1)F)OCC1CCCCC1
• InChI: InChI=1S/C13H18FNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
• InChIKey: PKFGWMJMGKMKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(cyclohexylmethoxy)-3-fluoroaniline
• Synonyms: 4-(Cyclohexylmethoxy)-3-fluoroaniline

Database IDs

• MDL Number: MFCD08687497
• PubChem SID: 160983714
• PubChem CID: 19627245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2253768
• LogD (pH = 7.4): 3.2433991
• Log P: 3.2436337
• Molar Refractivity: 63.183 cm^3
• Polarizability: 23.961102 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false