3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline

• ChemBase ID: 29160
• Molecular Formular: C17H19ClFNO
• Molecular Mass: 307.7902632
• Monoisotopic Mass: 307.11392013
• SMILES: c1(OC(CNc2cc(c(cc2)F)Cl)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cc(C)ccc1C)CNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H19ClFNO/c1-11-4-5-12(2)17(8-11)21-13(3)10-20-14-6-7-16(19)15(18)9-14/h4-9,13,20H,10H2,1-3H3
• InChIKey: XHJHJKIEYAANII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline
• IUPAC Traditional name: 3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline
• Synonyms: 3-Chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD10687784
• PubChem SID: 160992467
• PubChem CID: 46736235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.270573
• LogD (pH = 7.4): 5.280115
• Log P: 5.280238
• Molar Refractivity: 86.3264 cm^3
• Polarizability: 32.342567 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false