1-(2,2,2-trifluoroethylamino)but-3-en-2-one

C6H8F3NO — CID 116588574

IUPAC1-(2,2,2-trifluoroethylamino)but-3-en-2-one
SMILESC=CC(=O)CNCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-2-5(11)3-10-4-6(7,8)9/h2,10H,1,3-4H2
InChIKeyRZGPMSJIDCUQQE-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.89
Rot. Bonds4

About 1-(2,2,2-trifluoroethylamino)but-3-en-2-one

1-(2,2,2-trifluoroethylamino)but-3-en-2-one (PubChem CID 116588574) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)but-3-en-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)but-3-en-2-one
PubChem CID116588574
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name1-(2,2,2-trifluoroethylamino)but-3-en-2-one
SMILESC=CC(=O)CNCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-2-5(11)3-10-4-6(7,8)9/h2,10H,1,3-4H2
InChIKeyRZGPMSJIDCUQQE-UHFFFAOYSA-N
XLogP0.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)but-3-en-2-one (CID 116588574) is 1-(2,2,2-trifluoroethylamino)but-3-en-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)but-3-en-2-one is C=CC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
The InChIKey is RZGPMSJIDCUQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-2-5(11)3-10-4-6(7,8)9/h2,10H,1,3-4H2.
What are the key properties of 1-(2,2,2-trifluoroethylamino)but-3-en-2-one?
1-(2,2,2-trifluoroethylamino)but-3-en-2-one has a molecular weight of 167.13 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylamino)but-3-en-2-one is sourced from PubChem (CID 116588574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).