2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene

C13H17F3 — CID 90695962

IUPAC2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene
SMILESC=C(C)C(C(=C)C(F)(F)F)=C(C)C=CCC
InChIInChI=1S/C13H17F3/c1-6-7-8-10(4)12(9(2)3)11(5)13(14,15)16/h7-8H,2,5-6H2,1,3-4H3
InChIKeyKUAHDXRUUQPGDY-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.96
Rot. Bonds4

About 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene

2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene (PubChem CID 90695962) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene.

Molecular Properties

Compound Name2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene
PubChem CID90695962
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene
SMILESC=C(C)C(C(=C)C(F)(F)F)=C(C)C=CCC
InChIInChI=1S/C13H17F3/c1-6-7-8-10(4)12(9(2)3)11(5)13(14,15)16/h7-8H,2,5-6H2,1,3-4H3
InChIKeyKUAHDXRUUQPGDY-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.96
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 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene?
The IUPAC name of 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene (CID 90695962) is 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene.
What is the SMILES notation for 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene?
The canonical SMILES for 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene is C=C(C)C(C(=C)C(F)(F)F)=C(C)C=CCC.
What is the InChIKey of 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene?
The InChIKey is KUAHDXRUUQPGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3/c1-6-7-8-10(4)12(9(2)3)11(5)13(14,15)16/h7-8H,2,5-6H2,1,3-4H3.
What are the key properties of 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene?
2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene has a molecular weight of 230.27 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(3,3,3-trifluoroprop-1-en-2-yl)octa-1,3,5-triene is sourced from PubChem (CID 90695962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).