[4-bromo-2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 264380
• Molecular Formular: C8H7BrF3N
• Molecular Mass: 254.0470896
• Monoisotopic Mass: 252.97139589
• SMILES: C(c1c(ccc(c1)Br)CN)(F)(F)F
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H7BrF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H,4,13H2
• InChIKey: GOXRWAZJVIOPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-bromo-2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-bromo-2-(trifluoromethyl)phenyl]methanamine
• Synonyms: [4-bromo-2-(trifluoromethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11520404
• PubChem SID: 164320290
• PubChem CID: 47002193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19977173
• LogD (pH = 7.4): 0.97958905
• Log P: 2.7456152
• Molar Refractivity: 48.1279 cm^3
• Polarizability: 17.90668 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%