3-(trifluoromethyl)octa-2,4-diene

C9H13F3 — CID 123687323

IUPAC3-(trifluoromethyl)octa-2,4-diene
SMILESCC=C(C=CCCC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-3-5-6-7-8(4-2)9(10,11)12/h4,6-7H,3,5H2,1-2H3
InChIKeyKXWIPLLJJBZBOY-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.85
Rot. Bonds3

About 3-(trifluoromethyl)octa-2,4-diene

3-(trifluoromethyl)octa-2,4-diene (PubChem CID 123687323) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)octa-2,4-diene.

Molecular Properties

Compound Name3-(trifluoromethyl)octa-2,4-diene
PubChem CID123687323
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name3-(trifluoromethyl)octa-2,4-diene
SMILESCC=C(C=CCCC)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-3-5-6-7-8(4-2)9(10,11)12/h4,6-7H,3,5H2,1-2H3
InChIKeyKXWIPLLJJBZBOY-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E,4Z)-3-(trifluoromethyl)hexa-2,4-diene
CID 144657278
(2E,4Z)-octa-2,4-dien-3-ol
CID 144538239
(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
CID 51357228
(E)-hex-2-enoic acid
CID 5282707
(4E,7E)-undeca-4,7-dien-6-one
CID 23366329
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
(Z)-2,2-dimethyloct-4-en-3-one
CID 131248601
(E)-1-fluorohept-3-en-2-one
CID 71502223
(3E)-2-methylhepta-1,3-diene
CID 12928201
docosakis(hex-2-enoic acid);phosphane
CID 174896095
2-methylhepta-1,3-diene
CID 54310621
1,1,1-trifluoronon-3-en-2-one
CID 91436978

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)octa-2,4-diene?
The IUPAC name of 3-(trifluoromethyl)octa-2,4-diene (CID 123687323) is 3-(trifluoromethyl)octa-2,4-diene.
What is the SMILES notation for 3-(trifluoromethyl)octa-2,4-diene?
The canonical SMILES for 3-(trifluoromethyl)octa-2,4-diene is CC=C(C=CCCC)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)octa-2,4-diene?
The InChIKey is KXWIPLLJJBZBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-3-5-6-7-8(4-2)9(10,11)12/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)octa-2,4-diene?
3-(trifluoromethyl)octa-2,4-diene has a molecular weight of 178.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)octa-2,4-diene is sourced from PubChem (CID 123687323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).