1-(3-bromopropoxy)-3-(trifluoromethyl)benzene

• ChemBase ID: 264789
• Molecular Formular: C10H10BrF3O
• Molecular Mass: 283.0850096
• Monoisotopic Mass: 281.9867116
• SMILES: C(c1cc(OCCCBr)ccc1)(F)(F)F
• Canonical SMILES: BrCCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H10BrF3O/c11-5-2-6-15-9-4-1-3-8(7-9)10(12,13)14/h1,3-4,7H,2,5-6H2
• InChIKey: IJXNDTUEYXZHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-3-(trifluoromethyl)benzene
• Synonyms: 1-(3-bromopropoxy)-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11164580
• PubChem SID: 164320699
• PubChem CID: 15157497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6033678
• LogD (pH = 7.4): 3.6033678
• Log P: 3.6033678
• Molar Refractivity: 55.6871 cm^3
• Polarizability: 20.650448 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.25

Product Information

• Purity: 95%