4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 94602
• Molecular Formular: C9H10F3N3
• Molecular Mass: 217.1910096
• Monoisotopic Mass: 217.082682
• SMILES: n1c(c2c(nc1N)CCCC2)C(F)(F)F
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3/c10-9(11,12)7-5-3-1-2-4-6(5)14-8(13)15-7/h1-4H2,(H2,13,14,15)
• InChIKey: DPGLGUYFUNFDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine; 2-Amino-5,6,7,8-tetrahydro-4-(trifluoromethyl)quinazoline 97%; 4-Trifluoromethyl-5,6,7,8-tetrahydro-quinazolin-2-ylamine

Database IDs

• MDL Number: MFCD01312182
• PubChem SID: 162081256
• PubChem CID: 640492

CALCULATED PROPERTIES

• Acid pKa: 17.062607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4872224
• LogD (pH = 7.4): 2.4894361
• Log P: 2.4894645
• Molar Refractivity: 50.0288 cm^3
• Polarizability: 17.446962 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.12976

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%