bis(2,2,3,3,4,4,4-heptafluorobutyl)amine

• ChemBase ID: 93676
• Molecular Formular: C8H5F14N
• Molecular Mass: 381.1096448
• Monoisotopic Mass: 381.01984425
• SMILES: N(CC(C(F)(F)C(F)(F)F)(F)F)CC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(CNCC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H5F14N/c9-3(10,5(13,14)7(17,18)19)1-23-2-4(11,12)6(15,16)8(20,21)22/h23H,1-2H2
• InChIKey: ZBFYNWWMCBFWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,3,3,4,4,4-heptafluorobutyl)amine
• IUPAC Traditional name: bis(2,2,3,3,4,4,4-heptafluorobutyl)amine
• Synonyms: Bis(1H,1H-heptafluorobutyl)amine

Database IDs

• CAS Number: 356-08-1
• MDL Number: MFCD07784276
• PubChem SID: 162080361
• PubChem CID: 21923764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5148826
• LogD (pH = 7.4): 4.5198216
• Log P: 4.519885
• Molar Refractivity: 44.2656 cm^3
• Polarizability: 16.926115 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139°C
• Density: 1.614
• Refractive Index: 1.297

Safety Information

• Storage Warning: Irritant