3,3,3-trifluoro-1-phenylpropane-1,2-diamine

• ChemBase ID: 281995
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: C(C(F)(F)F)(C(c1ccccc1)N)N
• Canonical SMILES: NC(C(C(F)(F)F)N)c1ccccc1
• InChI: InChI=1S/C9H11F3N2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,7-8H,13-14H2
• InChIKey: VFHLHVFEVZICPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-phenylpropane-1,2-diamine
• IUPAC Traditional name: 3,3,3-trifluoro-1-phenylpropane-1,2-diamine
• Synonyms: 3,3,3-trifluoro-1-phenylpropane-1,2-diamine

Database IDs

• MDL Number: MFCD16547813
• PubChem SID: 180667526
• PubChem CID: 47003647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4403709
• LogD (pH = 7.4): 0.042473532
• Log P: 1.3766608
• Molar Refractivity: 47.2717 cm^3
• Polarizability: 18.135366 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%