5,7-bis(trifluoromethyl)quinolin-4-amine

• ChemBase ID: 93718
• Molecular Formular: C11H6F6N2
• Molecular Mass: 280.1691592
• Monoisotopic Mass: 280.04351752
• SMILES: n1ccc(c2c(cc(cc12)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: Nc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6N2/c12-10(13,14)5-3-6(11(15,16)17)9-7(18)1-2-19-8(9)4-5/h1-4H,(H2,18,19)
• InChIKey: HYBGMYPZHMAZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(trifluoromethyl)quinolin-4-amine
• IUPAC Traditional name: 5,7-bis(trifluoromethyl)quinolin-4-amine
• Synonyms: 5,7-Bis(trifluoromethyl)quinolin-4-amine; 4-Amino-5,7-bis(trifluoromethyl)quinoline

Database IDs

• PubChem SID: 162104924
• PubChem CID: 45933596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9068444
• LogD (pH = 7.4): 2.9008014
• Log P: 3.0576715
• Molar Refractivity: 56.6271 cm^3
• Polarizability: 20.552748 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive