(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne

C9H6F6 — CID 129140578

IUPAC(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne
SMILESC#C/C=C\C(=C/CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F6/c1-2-3-4-7(9(13,14)15)5-6-8(10,11)12/h1,3-5H,6H2/b4-3-,7-5+
InChIKeyRJPJNKQCQVBJHN-QVXLNCAUSA-N
MW228.14 g/mol
LogP3.62
Rot. Bonds2

About (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne

(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne (PubChem CID 129140578) has the molecular formula C9H6F6 and a molecular weight of 228.14 g/mol. Its IUPAC name is (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne.

Molecular Properties

Compound Name(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne
PubChem CID129140578
Molecular FormulaC9H6F6
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne
SMILESC#C/C=C\C(=C/CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F6/c1-2-3-4-7(9(13,14)15)5-6-8(10,11)12/h1,3-5H,6H2/b4-3-,7-5+
InChIKeyRJPJNKQCQVBJHN-QVXLNCAUSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.62
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)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne?
The IUPAC name of (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne (CID 129140578) is (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne.
What is the SMILES notation for (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne?
The canonical SMILES for (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne is C#C/C=C\C(=C/CC(F)(F)F)C(F)(F)F.
What is the InChIKey of (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne?
The InChIKey is RJPJNKQCQVBJHN-QVXLNCAUSA-N. The full InChI is InChI=1S/C9H6F6/c1-2-3-4-7(9(13,14)15)5-6-8(10,11)12/h1,3-5H,6H2/b4-3-,7-5+.
What are the key properties of (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne?
(3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne has a molecular weight of 228.14 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-1-yne is sourced from PubChem (CID 129140578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).