bis(nonafluorobutyl)(trifluoromethyl)amine; tris(nonafluorobutyl)amine

• ChemBase ID: 96795
• Molecular Formular: C21F48N2
• Molecular Mass: 1192.1614536
• Monoisotopic Mass: 1191.92950257
• SMILES: FC(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.FC(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12F27N.C9F21N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33;10-1(11,5(18,19)20)3(14,15)7(24,25)31(9(28,29)30)8(26,27)4(16,17)2(12,13)6(21,22)23
• InChIKey: QDOIZVITZUBGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(nonafluorobutyl)(trifluoromethyl)amine; tris(nonafluorobutyl)amine
• IUPAC Traditional name: bis(nonafluorobutyl)(trifluoromethyl)amine; perfluorotributylamine
• Synonyms: FluorinertR(FC-40)

Database IDs

• CAS Number: 51142-49-5
• MDL Number: MFCD00131095
• PubChem SID: 162083442
• PubChem CID: 2723673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.803731
• LogD (pH = 7.4): 9.803731
• Log P: 9.803731
• Molar Refractivity: 66.0417 cm^3
• Polarizability: 25.50428 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -57°C
• Boiling Point: 155°C
• Flash Point: none°C
• Density: 1.870
• Refractive Index: 1.2900

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3312

(Fluorinert is a registered trademark of 3M)