1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene

C9F18 — CID 13287564

IUPAC1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene
SMILESFC(F)(F)C(=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F18/c10-3(11,7(21,8(22,23)24)9(25,26)27)1(4(12,13)14)2(5(15,16)17)6(18,19)20
InChIKeyWQVUNWUPDZCKNZ-UHFFFAOYSA-N
MW450.06 g/mol
LogP6.44
Rot. Bonds2

About 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene

1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene (PubChem CID 13287564) has the molecular formula C9F18 and a molecular weight of 450.06 g/mol. Its IUPAC name is 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene.

Molecular Properties

Compound Name1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene
PubChem CID13287564
Molecular FormulaC9F18
Molecular Weight450.06 g/mol
Exact Mass449.97
IUPAC Name1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene
SMILESFC(F)(F)C(=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F18/c10-3(11,7(21,8(22,23)24)9(25,26)27)1(4(12,13)14)2(5(15,16)17)6(18,19)20
InChIKeyWQVUNWUPDZCKNZ-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.06
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene?
The IUPAC name of 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene (CID 13287564) is 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene.
What is the SMILES notation for 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene?
The canonical SMILES for 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene is FC(F)(F)C(=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene?
The InChIKey is WQVUNWUPDZCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18/c10-3(11,7(21,8(22,23)24)9(25,26)27)1(4(12,13)14)2(5(15,16)17)6(18,19)20.
What are the key properties of 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene?
1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene has a molecular weight of 450.06 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,6,6,6-nonafluoro-2,3,5-tris(trifluoromethyl)hex-2-ene is sourced from PubChem (CID 13287564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).