(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene

C8H9F3 — CID 89038638

IUPAC(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene
SMILESC=CC(=C/C(F)(F)F)/C=C/C
InChIInChI=1S/C8H9F3/c1-3-5-7(4-2)6-8(9,10)11/h3-6H,2H2,1H3/b5-3+,7-6-
InChIKeyJQSZRAPSEKGLBK-WZWXSLMZSA-N
MW162.15 g/mol
LogP3.24
Rot. Bonds2

About (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene

(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene (PubChem CID 89038638) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene.

Molecular Properties

Compound Name(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene
PubChem CID89038638
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene
SMILESC=CC(=C/C(F)(F)F)/C=C/C
InChIInChI=1S/C8H9F3/c1-3-5-7(4-2)6-8(9,10)11/h3-6H,2H2,1H3/b5-3+,7-6-
InChIKeyJQSZRAPSEKGLBK-WZWXSLMZSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene?
The IUPAC name of (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene (CID 89038638) is (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene.
What is the SMILES notation for (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene?
The canonical SMILES for (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene is C=CC(=C/C(F)(F)F)/C=C/C.
What is the InChIKey of (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene?
The InChIKey is JQSZRAPSEKGLBK-WZWXSLMZSA-N. The full InChI is InChI=1S/C8H9F3/c1-3-5-7(4-2)6-8(9,10)11/h3-6H,2H2,1H3/b5-3+,7-6-.
What are the key properties of (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene?
(3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene has a molecular weight of 162.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3-(2,2,2-trifluoroethylidene)hexa-1,4-diene is sourced from PubChem (CID 89038638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).