N,N'-diethyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

• ChemBase ID: 278866
• Molecular Formular: C9H15F7N2O3S2
• Molecular Mass: 396.3458224
• Monoisotopic Mass: 396.04123189
• SMILES: S(=O)(=O)(C(F)(F)F)O.C(C(F)F)(CS/C(=N\CC)/NCC)(F)F
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.CCN/C(=N/CC)/SCC(C(F)F)(F)F
• InChI: InChI=1S/C8H14F4N2S.CHF3O3S/c1-3-13-7(14-4-2)15-5-8(11,12)6(9)10;2-1(3,4)8(5,6)7/h6H,3-5H2,1-2H3,(H,13,14);(H,5,6,7)
• InChIKey: BDWZOOKBLKCYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-diethyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid
• IUPAC Traditional name: N,N'-diethyl(2,2,3,3-tetrafluoropropyl)sulfanylmethanimidamide; trifluoromethanesulfonic acid
• Synonyms: N',N-diethyl[(2,2,3,3-tetrafluoropropyl)sulfanyl]methanimidamide; trifluoromethanesulfonic acid

Database IDs

• MDL Number: MFCD22056445
• PubChem SID: 164334776
• PubChem CID: 71758764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.097184256
• LogD (pH = 7.4): 0.38021982
• Log P: 2.3069534
• Molar Refractivity: 53.2749 cm^3
• Polarizability: 19.649725 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%