(2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene

C9H12ClF3O — CID 20564396

IUPAC(2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene
SMILESCC(C)=C/C=C(\OCCCl)C(F)(F)F
InChIInChI=1S/C9H12ClF3O/c1-7(2)3-4-8(9(11,12)13)14-6-5-10/h3-4H,5-6H2,1-2H3/b8-4-
InChIKeyMVBNVDYXUSAREV-YWEYNIOJSA-N
MW228.64 g/mol
LogP3.65
Rot. Bonds4

About (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene

(2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene (PubChem CID 20564396) has the molecular formula C9H12ClF3O and a molecular weight of 228.64 g/mol. Its IUPAC name is (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene.

Molecular Properties

Compound Name(2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene
PubChem CID20564396
Molecular FormulaC9H12ClF3O
Molecular Weight228.64 g/mol
Exact Mass228.05
IUPAC Name(2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene
SMILESCC(C)=C/C=C(\OCCCl)C(F)(F)F
InChIInChI=1S/C9H12ClF3O/c1-7(2)3-4-8(9(11,12)13)14-6-5-10/h3-4H,5-6H2,1-2H3/b8-4-
InChIKeyMVBNVDYXUSAREV-YWEYNIOJSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene?
The IUPAC name of (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene (CID 20564396) is (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene.
What is the SMILES notation for (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene?
The canonical SMILES for (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene is CC(C)=C/C=C(\OCCCl)C(F)(F)F.
What is the InChIKey of (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene?
The InChIKey is MVBNVDYXUSAREV-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H12ClF3O/c1-7(2)3-4-8(9(11,12)13)14-6-5-10/h3-4H,5-6H2,1-2H3/b8-4-.
What are the key properties of (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene?
(2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene has a molecular weight of 228.64 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-chloroethoxy)-1,1,1-trifluoro-5-methylhexa-2,4-diene is sourced from PubChem (CID 20564396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).