(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one

C8H12F3NO2 — CID 6219498

IUPAC(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one
SMILESCOCCN/C(C)=C/C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(12-3-4-14-2)5-7(13)8(9,10)11/h5,12H,3-4H2,1-2H3/b6-5+
InChIKeyNQCPZQTYMHUYRU-AATRIKPKSA-N
MW211.18 g/mol
LogP1.26
Rot. Bonds5

About (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one

(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one (PubChem CID 6219498) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one
PubChem CID6219498
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one
SMILESCOCCN/C(C)=C/C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(12-3-4-14-2)5-7(13)8(9,10)11/h5,12H,3-4H2,1-2H3/b6-5+
InChIKeyNQCPZQTYMHUYRU-AATRIKPKSA-N
XLogP1.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one (CID 6219498) is (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one is COCCN/C(C)=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one?
The InChIKey is NQCPZQTYMHUYRU-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(12-3-4-14-2)5-7(13)8(9,10)11/h5,12H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one?
(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one has a molecular weight of 211.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one is sourced from PubChem (CID 6219498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).