(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene

C9H13F3 — CID 59092808

IUPAC(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene
SMILESC/C=C(\C)C(=C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-5-7(4)8(6(2)3)9(10,11)12/h5H,1-4H3/b7-5+
InChIKeyOFRVLFQVQHIPEN-FNORWQNLSA-N
MW178.20 g/mol
LogP3.85
Rot. Bonds1

About (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene

(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene (PubChem CID 59092808) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene.

Molecular Properties

Compound Name(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene
PubChem CID59092808
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene
SMILESC/C=C(\C)C(=C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3/c1-5-7(4)8(6(2)3)9(10,11)12/h5H,1-4H3/b7-5+
InChIKeyOFRVLFQVQHIPEN-FNORWQNLSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene?
The IUPAC name of (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene (CID 59092808) is (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene.
What is the SMILES notation for (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene?
The canonical SMILES for (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene is C/C=C(\C)C(=C(C)C)C(F)(F)F.
What is the InChIKey of (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene?
The InChIKey is OFRVLFQVQHIPEN-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13F3/c1-5-7(4)8(6(2)3)9(10,11)12/h5H,1-4H3/b7-5+.
What are the key properties of (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene?
(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene has a molecular weight of 178.20 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene is sourced from PubChem (CID 59092808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).