2,8-bis(trifluoromethyl)quinolin-4-amine

• ChemBase ID: 99520
• Molecular Formular: C11H6F6N2
• Molecular Mass: 280.1691592
• Monoisotopic Mass: 280.04351752
• SMILES: n1c(cc(c2cccc(c12)C(F)(F)F)N)C(F)(F)F
• Canonical SMILES: Nc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6N2/c12-10(13,14)6-3-1-2-5-7(18)4-8(11(15,16)17)19-9(5)6/h1-4H,(H2,18,19)
• InChIKey: JIVITABMOYYSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-bis(trifluoromethyl)quinolin-4-amine
• IUPAC Traditional name: 2,8-bis(trifluoromethyl)quinolin-4-amine
• Synonyms: 2,8-Bis(trifluoromethyl)quinolin-4-amine; 4-Amino-2,8-bis(trifluoromethyl)quinoline; 4-AMINO-2,8-BIS(TRIFLUOROMETHYL)-QUINOLINE

Database IDs

• CAS Number: 917561-99-0
• MDL Number: MFCD08669716
• PubChem SID: 162085783
• PubChem CID: 17039641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4409323
• LogD (pH = 7.4): 3.443489
• Log P: 3.4435217
• Molar Refractivity: 56.2551 cm^3
• Polarizability: 20.557558 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-158°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 98%