1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

C8H3F13 — CID 53443439

IUPAC1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
SMILESCC(F)(F)C(F)(F)C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3F13/c1-4(12,13)6(14,15)5(7(16,17)18,8(19,20)21)2(9)3(10)11/h1H3
InChIKeyOPJBVDBVDAPGMS-UHFFFAOYSA-N
MW346.09 g/mol
LogP5.47
Rot. Bonds3

About 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene (PubChem CID 53443439) has the molecular formula C8H3F13 and a molecular weight of 346.09 g/mol. Its IUPAC name is 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene.

Molecular Properties

Compound Name1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
PubChem CID53443439
Molecular FormulaC8H3F13
Molecular Weight346.09 g/mol
Exact Mass346.00
IUPAC Name1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
SMILESCC(F)(F)C(F)(F)C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3F13/c1-4(12,13)6(14,15)5(7(16,17)18,8(19,20)21)2(9)3(10)11/h1H3
InChIKeyOPJBVDBVDAPGMS-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.09
LogP ≤ 55.47
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 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene?
The IUPAC name of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene (CID 53443439) is 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene.
What is the SMILES notation for 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene?
The canonical SMILES for 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene is CC(F)(F)C(F)(F)C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene?
The InChIKey is OPJBVDBVDAPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F13/c1-4(12,13)6(14,15)5(7(16,17)18,8(19,20)21)2(9)3(10)11/h1H3.
What are the key properties of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene?
1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene has a molecular weight of 346.09 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene is sourced from PubChem (CID 53443439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).