1-(2,2,2-trifluoroethylamino)pent-4-en-2-one

C7H10F3NO — CID 116588473

IUPAC1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
SMILESC=CCC(=O)CNCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-2-3-6(12)4-11-5-7(8,9)10/h2,11H,1,3-5H2
InChIKeyPRWRYZXXRVLWKQ-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.28
Rot. Bonds5

About 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one

1-(2,2,2-trifluoroethylamino)pent-4-en-2-one (PubChem CID 116588473) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
PubChem CID116588473
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
SMILESC=CCC(=O)CNCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-2-3-6(12)4-11-5-7(8,9)10/h2,11H,1,3-5H2
InChIKeyPRWRYZXXRVLWKQ-UHFFFAOYSA-N
XLogP1.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one (CID 116588473) is 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one is C=CCC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
The InChIKey is PRWRYZXXRVLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-2-3-6(12)4-11-5-7(8,9)10/h2,11H,1,3-5H2.
What are the key properties of 1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
1-(2,2,2-trifluoroethylamino)pent-4-en-2-one has a molecular weight of 181.16 g/mol, XLogP of 1.28, 5 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)pent-4-en-2-one is sourced from PubChem (CID 116588473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).