(E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C13H13ClF3NO2 — CID 134921476

IUPAC(E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF3NO2/c1-3-20-12(8-11(19)13(15,16)17)18(2)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3/b12-8+
InChIKeyOPJHYBGEGRUIQP-XYOKQWHBSA-N
MW307.70 g/mol
LogP3.79
Rot. Bonds5

About (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

(E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 134921476) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID134921476
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name(E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF3NO2/c1-3-20-12(8-11(19)13(15,16)17)18(2)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3/b12-8+
InChIKeyOPJHYBGEGRUIQP-XYOKQWHBSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 134921476) is (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCO/C(=C/C(=O)C(F)(F)F)N(C)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is OPJHYBGEGRUIQP-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-3-20-12(8-11(19)13(15,16)17)18(2)10-6-4-9(14)5-7-10/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 307.70 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-N-methylanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 134921476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).