2-chloro-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane

• ChemBase ID: 93495
• Molecular Formular: C6ClF13
• Molecular Mass: 354.4964416
• Monoisotopic Mass: 353.94809454
• SMILES: ClC(C(C(F)(C(F)(F)F)F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(C(F)(F)F)Cl)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6ClF13/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20
• InChIKey: NTLNMNNHUJOUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
• IUPAC Traditional name: 2-chloro-1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentane
• Synonyms: 2-Chloro-2-(trifluoromethyl)perfluoropentane 97%

Database IDs

• CAS Number: 67437-97-2
• MDL Number: MFCD00153741
• PubChem SID: 162080180
• PubChem CID: 2736686

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.086125
• LogD (pH = 7.4): 5.086125
• Log P: 5.086125
• Molar Refractivity: 36.5584 cm^3
• Polarizability: 14.183408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 83-84°C

Safety Information

• Storage Warning: Irritant