4-(4-bromophenoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 93870
• Molecular Formular: C13H9BrF3NO
• Molecular Mass: 332.1158696
• Monoisotopic Mass: 330.98196057
• SMILES: O(c1ccc(cc1)Br)c1ccc(cc1C(F)(F)F)N
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C13H9BrF3NO/c14-8-1-4-10(5-2-8)19-12-6-3-9(18)7-11(12)13(15,16)17/h1-7H,18H2
• InChIKey: AUXSRJRCMPOQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(4-bromophenoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(4-Bromophenoxy)-3-(trifluoromethyl)aniline; 4-Amino-4'-bromo-2-(trifluoromethyl)diphenyl ether; 5-Amino-2-(4-bromophenoxy)benzotrifluoride

Database IDs

• PubChem SID: 162104927
• PubChem CID: 51342030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.288412
• LogD (pH = 7.4): 4.291173
• Log P: 4.2912083
• Molar Refractivity: 70.5957 cm^3
• Polarizability: 25.86246 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon