(2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride

C9H7Cl2F3O — CID 155717362

IUPAC(2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride
SMILESC=C/C(=C(Cl)\C(=C/C)C(=O)Cl)C(F)(F)F
InChIInChI=1S/C9H7Cl2F3O/c1-3-5(8(11)15)7(10)6(4-2)9(12,13)14/h3-4H,2H2,1H3/b5-3+,7-6-
InChIKeyTYVIYGIZEQPCCC-WZWXSLMZSA-N
MW259.05 g/mol
LogP3.94
Rot. Bonds3

About (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride

(2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride (PubChem CID 155717362) has the molecular formula C9H7Cl2F3O and a molecular weight of 259.05 g/mol. Its IUPAC name is (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride.

Molecular Properties

Compound Name(2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride
PubChem CID155717362
Molecular FormulaC9H7Cl2F3O
Molecular Weight259.05 g/mol
Exact Mass257.98
IUPAC Name(2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride
SMILESC=C/C(=C(Cl)\C(=C/C)C(=O)Cl)C(F)(F)F
InChIInChI=1S/C9H7Cl2F3O/c1-3-5(8(11)15)7(10)6(4-2)9(12,13)14/h3-4H,2H2,1H3/b5-3+,7-6-
InChIKeyTYVIYGIZEQPCCC-WZWXSLMZSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride?
The IUPAC name of (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride (CID 155717362) is (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride.
What is the SMILES notation for (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride?
The canonical SMILES for (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride is C=C/C(=C(Cl)\C(=C/C)C(=O)Cl)C(F)(F)F.
What is the InChIKey of (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride?
The InChIKey is TYVIYGIZEQPCCC-WZWXSLMZSA-N. The full InChI is InChI=1S/C9H7Cl2F3O/c1-3-5(8(11)15)7(10)6(4-2)9(12,13)14/h3-4H,2H2,1H3/b5-3+,7-6-.
What are the key properties of (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride?
(2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride has a molecular weight of 259.05 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-chloro-2-ethylidene-4-(trifluoromethyl)hexa-3,5-dienoyl chloride is sourced from PubChem (CID 155717362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).