[4-bromo-3-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 98720
• Molecular Formular: C8H7BrF3N
• Molecular Mass: 254.0470896
• Monoisotopic Mass: 252.97139589
• SMILES: NCc1cc(c(cc1)Br)C(F)(F)F
• Canonical SMILES: NCc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H7BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H,4,13H2
• InChIKey: VIPRXFOAJILTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-bromo-3-(trifluoromethyl)phenyl]methanamine
• Synonyms: 5-(Aminomethyl)-2-bromobenzotrifluoride; 4-(Aminomethyl)-1-bromo-2-(trifluoromethyl)benzene; 4-Bromo-3-(trifluoromethyl)benzylamine 98%

Database IDs

• CAS Number: 1159512-70-5
• MDL Number: MFCD12026484
• PubChem SID: 162085100
• PubChem CID: 45933703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2239058
• LogD (pH = 7.4): 0.8390999
• Log P: 2.7456152
• Molar Refractivity: 48.1279 cm^3
• Polarizability: 17.908016 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Store under Argon