N-[4-(2,4-dichlorophenoxy)butyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 28786
• Molecular Formular: C17H16Cl2F3NO
• Molecular Mass: 378.2162496
• Monoisotopic Mass: 377.05610416
• SMILES: C(c1cc(NCCCCOc2c(cc(cc2)Cl)Cl)ccc1)(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCCCNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16Cl2F3NO/c18-13-6-7-16(15(19)11-13)24-9-2-1-8-23-14-5-3-4-12(10-14)17(20,21)22/h3-7,10-11,23H,1-2,8-9H2
• InChIKey: OABCIRIHVUYRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,4-dichlorophenoxy)butyl]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[4-(2,4-dichlorophenoxy)butyl]-3-(trifluoromethyl)aniline
• Synonyms: N-[4-(2,4-Dichlorophenoxy)butyl]-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD10687501
• PubChem SID: 160992093
• PubChem CID: 28307936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.703304
• LogD (pH = 7.4): 5.7526665
• Log P: 5.7533336
• Molar Refractivity: 91.8973 cm^3
• Polarizability: 33.983032 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false