4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate

C7H11F3N2O2 — CID 154926118

IUPAC4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate
SMILESCC(C[NH3+])NC(=O)C=C([O-])C(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c1-4(3-11)12-6(14)2-5(13)7(8,9)10/h2,4,13H,3,11H2,1H3,(H,12,14)
InChIKeyGKEGLVDBCNATEK-UHFFFAOYSA-N
MW212.17 g/mol
LogP-1.46
Rot. Bonds3

About 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate

4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate (PubChem CID 154926118) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Name4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate
PubChem CID154926118
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Name4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate
SMILESCC(C[NH3+])NC(=O)C=C([O-])C(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c1-4(3-11)12-6(14)2-5(13)7(8,9)10/h2,4,13H,3,11H2,1H3,(H,12,14)
InChIKeyGKEGLVDBCNATEK-UHFFFAOYSA-N
XLogP-1.46
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate?
The IUPAC name of 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate (CID 154926118) is 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate.
What is the SMILES notation for 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate?
The canonical SMILES for 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate is CC(C[NH3+])NC(=O)C=C([O-])C(F)(F)F.
What is the InChIKey of 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate?
The InChIKey is GKEGLVDBCNATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c1-4(3-11)12-6(14)2-5(13)7(8,9)10/h2,4,13H,3,11H2,1H3,(H,12,14).
What are the key properties of 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate?
4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate has a molecular weight of 212.17 g/mol, XLogP of -1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azaniumylpropan-2-ylamino)-1,1,1-trifluoro-4-oxobut-2-en-2-olate is sourced from PubChem (CID 154926118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).