(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one

C16H14F3NO2 — CID 134921506

IUPAC(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)Nc1ccc2ccccc2c1
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(10-14(21)16(17,18)19)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,20H,2H2,1H3/b15-10+
InChIKeyDJNXMVJJVBGPLA-XNTDXEJSSA-N
MW309.29 g/mol
LogP4.26
Rot. Bonds5

About (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one

(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one (PubChem CID 134921506) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one
PubChem CID134921506
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one
SMILESCCO/C(=C/C(=O)C(F)(F)F)Nc1ccc2ccccc2c1
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(10-14(21)16(17,18)19)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,20H,2H2,1H3/b15-10+
InChIKeyDJNXMVJJVBGPLA-XNTDXEJSSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one?
The IUPAC name of (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one (CID 134921506) is (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one is CCO/C(=C/C(=O)C(F)(F)F)Nc1ccc2ccccc2c1.
What is the InChIKey of (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one?
The InChIKey is DJNXMVJJVBGPLA-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-22-15(10-14(21)16(17,18)19)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,20H,2H2,1H3/b15-10+.
What are the key properties of (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one?
(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one has a molecular weight of 309.29 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 134921506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).