N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide

C8H11ClF3NO2 — CID 103208699

IUPACN-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NC/C=C/CCl
InChIInChI=1S/C8H11ClF3NO2/c9-3-1-2-4-13-7(14)5-15-6-8(10,11)12/h1-2H,3-6H2,(H,13,14)/b2-1+
InChIKeyGWQQXMAQKYJQDB-OWOJBTEDSA-N
MW245.63 g/mol
LogP1.48
Rot. Bonds6

About N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103208699) has the molecular formula C8H11ClF3NO2 and a molecular weight of 245.63 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103208699
Molecular FormulaC8H11ClF3NO2
Molecular Weight245.63 g/mol
Exact Mass245.04
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NC/C=C/CCl
InChIInChI=1S/C8H11ClF3NO2/c9-3-1-2-4-13-7(14)5-15-6-8(10,11)12/h1-2H,3-6H2,(H,13,14)/b2-1+
InChIKeyGWQQXMAQKYJQDB-OWOJBTEDSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.63
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103208699) is N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is GWQQXMAQKYJQDB-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11ClF3NO2/c9-3-1-2-4-13-7(14)5-15-6-8(10,11)12/h1-2H,3-6H2,(H,13,14)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 245.63 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103208699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).