4-amino-1,1,1-trifluorobut-3-en-2-one

C4H4F3NO — CID 2779442

IUPAC4-amino-1,1,1-trifluorobut-3-en-2-one
SMILESNC=CC(=O)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h1-2H,8H2
InChIKeyDHJDPIHFALRNER-UHFFFAOYSA-N
MW139.08 g/mol
LogP0.59
Rot. Bonds1

About 4-amino-1,1,1-trifluorobut-3-en-2-one

4-amino-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2779442) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is 4-amino-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name4-amino-1,1,1-trifluorobut-3-en-2-one
PubChem CID2779442
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name4-amino-1,1,1-trifluorobut-3-en-2-one
SMILESNC=CC(=O)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h1-2H,8H2
InChIKeyDHJDPIHFALRNER-UHFFFAOYSA-N
XLogP0.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 50.59
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 4-amino-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 4-amino-1,1,1-trifluorobut-3-en-2-one (CID 2779442) is 4-amino-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 4-amino-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 4-amino-1,1,1-trifluorobut-3-en-2-one is NC=CC(=O)C(F)(F)F.
What is the InChIKey of 4-amino-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is DHJDPIHFALRNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h1-2H,8H2.
What are the key properties of 4-amino-1,1,1-trifluorobut-3-en-2-one?
4-amino-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 139.08 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2779442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).