trifluoroacetic acid methyl 3-[(2-aminoethyl)sulfanyl]propanoate

• ChemBase ID: 241078
• Molecular Formular: C8H14F3NO4S
• Molecular Mass: 277.2612696
• Monoisotopic Mass: 277.05956359
• SMILES: C(C(=O)O)(F)(F)F.C(=O)(CCSCCN)OC
• Canonical SMILES: OC(=O)C(F)(F)F.NCCSCCC(=O)OC
• InChI: InChI=1S/C6H13NO2S.C2HF3O2/c1-9-6(8)2-4-10-5-3-7;3-2(4,5)1(6)7/h2-5,7H2,1H3;(H,6,7)
• InChIKey: FYPAVADSVGWYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid methyl 3-[(2-aminoethyl)sulfanyl]propanoate
• IUPAC Traditional name: trifluoroacetic acid methyl 3-[(2-aminoethyl)sulfanyl]propanoate
• Synonyms: trifluoroacetic acid methyl 3-[(2-aminoethyl)sulfanyl]propanoate

Database IDs

• MDL Number: MFCD22421810
• PubChem SID: 164296988
• PubChem CID: 71756705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0813994
• LogD (pH = 7.4): -2.3163147
• Log P: -0.07597759
• Molar Refractivity: 42.647 cm^3
• Polarizability: 17.14862 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%