(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne

C9H9F3 — CID 156532767

IUPAC(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne
SMILESC#C/C(C)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-4-7(2)5-6-8(3)9(10,11)12/h1,5-6H,2-3H3/b7-5-,8-6+
InChIKeyTUFMOEXIJVGIDB-CGXWXWIYSA-N
MW174.16 g/mol
LogP3.07
Rot. Bonds1

About (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne

(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne (PubChem CID 156532767) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne.

Molecular Properties

Compound Name(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne
PubChem CID156532767
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne
SMILESC#C/C(C)=C\C=C(/C)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-4-7(2)5-6-8(3)9(10,11)12/h1,5-6H,2-3H3/b7-5-,8-6+
InChIKeyTUFMOEXIJVGIDB-CGXWXWIYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne?
The IUPAC name of (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne (CID 156532767) is (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne.
What is the SMILES notation for (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne?
The canonical SMILES for (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne is C#C/C(C)=C\C=C(/C)C(F)(F)F.
What is the InChIKey of (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne?
The InChIKey is TUFMOEXIJVGIDB-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H9F3/c1-4-7(2)5-6-8(3)9(10,11)12/h1,5-6H,2-3H3/b7-5-,8-6+.
What are the key properties of (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne?
(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne has a molecular weight of 174.16 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne is sourced from PubChem (CID 156532767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).