1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene

C9H2F18 — CID 161312704

IUPAC1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene
SMILESFC(F)(F)C(F)(F)F.FC/C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2F12.C2F6/c8-1-2(5(11,12)13)3(9)4(10,6(14,15)16)7(17,18)19;3-1(4,5)2(6,7)8/h1H2;/b3-2+;
InChIKeyVJCGKGZRZATBRW-SQQVDAMQSA-N
MW452.08 g/mol
LogP6.69
Rot. Bonds2

About 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene

1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene (PubChem CID 161312704) has the molecular formula C9H2F18 and a molecular weight of 452.08 g/mol. Its IUPAC name is 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene
PubChem CID161312704
Molecular FormulaC9H2F18
Molecular Weight452.08 g/mol
Exact Mass451.99
IUPAC Name1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene
SMILESFC(F)(F)C(F)(F)F.FC/C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2F12.C2F6/c8-1-2(5(11,12)13)3(9)4(10,6(14,15)16)7(17,18)19;3-1(4,5)2(6,7)8/h1H2;/b3-2+;
InChIKeyVJCGKGZRZATBRW-SQQVDAMQSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.08
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene with MolForge

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Related Compounds

1,1,1,2,3,4,5,5,6,6,6-undecafluoro-4-(trifluoromethyl)hex-2-ene
CID 71362192
1,1,4,4,5,5,5-heptafluoro-2-(trifluoromethyl)pent-1-ene
CID 11311586
[(E)-1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzene
CID 156565364
5,6,6,7,7,7-hexafluoro-4-(trifluoromethyl)hepta-1,4-diene
CID 3019663
3,4,4,4-tetrafluoro-2,3-bis(trifluoromethyl)but-1-ene
CID 134361168
3,3,3-trifluoro-2-(fluoromethyl)prop-1-ene
CID 20793151
2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid
CID 173091300
3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
CID 173101382
1,1,1,3-tetrafluoropropan-2-one;hydrate
CID 87581262
1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione
CID 12567521
4,5-bis(trifluoromethyl)oct-4-ene
CID 140514090
(E)-1,1,1,2,3,4,4,5,5,6,6,7-dodecafluorohept-2-ene
CID 87277497

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene?
The IUPAC name of 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene (CID 161312704) is 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene?
The canonical SMILES for 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene is FC(F)(F)C(F)(F)F.FC/C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene?
The InChIKey is VJCGKGZRZATBRW-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H2F12.C2F6/c8-1-2(5(11,12)13)3(9)4(10,6(14,15)16)7(17,18)19;3-1(4,5)2(6,7)8/h1H2;/b3-2+;.
What are the key properties of 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene?
1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene has a molecular weight of 452.08 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,2-hexafluoroethane;(E)-1,1,1,3,4,5,5,5-octafluoro-2-(fluoromethyl)-4-(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 161312704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).