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

C4H2F3NO — CID 129323372

IUPAC4-amino-1,1,1-trifluorobut-3-yn-2-one
SMILESNC#CC(=O)C(F)(F)F
InChIInChI=1S/C4H2F3NO/c5-4(6,7)3(9)1-2-8/h8H2
InChIKeyZOUHBPBMPWQZRJ-UHFFFAOYSA-N
MW137.06 g/mol
LogP0.04
Rot. Bonds

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

4-amino-1,1,1-trifluorobut-3-yn-2-one (PubChem CID 129323372) has the molecular formula C4H2F3NO and a molecular weight of 137.06 g/mol. Its IUPAC name is 4-amino-1,1,1-trifluorobut-3-yn-2-one.

Molecular Properties

Compound Name4-amino-1,1,1-trifluorobut-3-yn-2-one
PubChem CID129323372
Molecular FormulaC4H2F3NO
Molecular Weight137.06 g/mol
Exact Mass137.01
IUPAC Name4-amino-1,1,1-trifluorobut-3-yn-2-one
SMILESNC#CC(=O)C(F)(F)F
InChIInChI=1S/C4H2F3NO/c5-4(6,7)3(9)1-2-8/h8H2
InChIKeyZOUHBPBMPWQZRJ-UHFFFAOYSA-N
XLogP0.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.06
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
CID 11481265
(E)-1,1,1-trifluorododec-5-en-3-yn-2-one
CID 10585656
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
cerium;1,1,1,3,3,3-hexafluoropropan-2-one
CID 90019366
tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron
CID 159237842
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
perchloric acid;2,2,2-trifluoroacetic acid
CID 87947890
diaminomethylideneazanium;2,2,2-trifluoroacetic acid
CID 159933368

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1,1-trifluorobut-3-yn-2-one?
The IUPAC name of 4-amino-1,1,1-trifluorobut-3-yn-2-one (CID 129323372) is 4-amino-1,1,1-trifluorobut-3-yn-2-one.
What is the SMILES notation for 4-amino-1,1,1-trifluorobut-3-yn-2-one?
The canonical SMILES for 4-amino-1,1,1-trifluorobut-3-yn-2-one is NC#CC(=O)C(F)(F)F.
What is the InChIKey of 4-amino-1,1,1-trifluorobut-3-yn-2-one?
The InChIKey is ZOUHBPBMPWQZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3NO/c5-4(6,7)3(9)1-2-8/h8H2.
What are the key properties of 4-amino-1,1,1-trifluorobut-3-yn-2-one?
4-amino-1,1,1-trifluorobut-3-yn-2-one has a molecular weight of 137.06 g/mol, XLogP of 0.04, 0 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-yn-2-one is sourced from PubChem (CID 129323372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).