1-(trifluoromethyl)pyrene

• ChemBase ID: 66075
• Molecular Formular: C17H9F3
• Molecular Mass: 270.2485696
• Monoisotopic Mass: 270.06563495
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c3c1ccc1c3c(cc2)ccc1)(F)F
• InChI: InChI=1S/C17H9F3/c18-17(19,20)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
• InChIKey: YRRQUIYPXGNJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)pyrene
• IUPAC Traditional name: 1-(trifluoromethyl)pyrene
• Synonyms: 1-(Trifluoromethyl)pyrene

Database IDs

• MDL Number: MFCD11226570
• PubChem SID: 162031814
• PubChem CID: 45790524

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.161776
• LogD (pH = 7.4): 5.161776
• Log P: 5.161776
• Molar Refractivity: 72.6963 cm^3
• Polarizability: 30.301077 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%