{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine

• ChemBase ID: 760639
• Molecular Formular: C14H14F3N3
• Molecular Mass: 281.2762696
• Monoisotopic Mass: 281.11398212
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3/c15-14(16,17)6-4-12-5-7-19-13(20-12)11-3-1-2-10(8-11)9-18/h1-3,5,7-8H,4,6,9,18H2
• InChIKey: MTMSJKBBFKIZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine
• IUPAC Traditional name: {3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine
• Synonyms: 1-{3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22124498
• LogD (pH = 7.4): 0.99134576
• Log P: 2.8962882
• Molar Refractivity: 81.2095 cm^3
• Polarizability: 26.778954 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -2.14
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4