(E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene

C9F18 — CID 12584481

IUPAC(E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene
SMILESF/C(=C(/C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F18/c10-2(3(11,7(19,20)21)8(22,23)24)1(5(14,15)16)4(12,13)6(17,18)9(25,26)27/b2-1+
InChIKeyGCESKVLWIQXBGA-OWOJBTEDSA-N
MW450.06 g/mol
LogP6.44
Rot. Bonds3

About (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene

(E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene (PubChem CID 12584481) has the molecular formula C9F18 and a molecular weight of 450.06 g/mol. Its IUPAC name is (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene
PubChem CID12584481
Molecular FormulaC9F18
Molecular Weight450.06 g/mol
Exact Mass449.97
IUPAC Name(E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene
SMILESF/C(=C(/C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F18/c10-2(3(11,7(19,20)21)8(22,23)24)1(5(14,15)16)4(12,13)6(17,18)9(25,26)27/b2-1+
InChIKeyGCESKVLWIQXBGA-OWOJBTEDSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene?
The IUPAC name of (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene (CID 12584481) is (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene.
What is the SMILES notation for (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene?
The canonical SMILES for (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene is F/C(=C(/C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene?
The InChIKey is GCESKVLWIQXBGA-OWOJBTEDSA-N. The full InChI is InChI=1S/C9F18/c10-2(3(11,7(19,20)21)8(22,23)24)1(5(14,15)16)4(12,13)6(17,18)9(25,26)27/b2-1+.
What are the key properties of (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene?
(E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene has a molecular weight of 450.06 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,3,5,5,6,6,7,7,7-dodecafluoro-2,4-bis(trifluoromethyl)hept-3-ene is sourced from PubChem (CID 12584481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).