2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid

C6H6F3NO3 — CID 15239198

IUPAC2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid
SMILESO=C(O)C(=O)NCCC(F)=C(F)F
InChIInChI=1S/C6H6F3NO3/c7-3(4(8)9)1-2-10-5(11)6(12)13/h1-2H2,(H,10,11)(H,12,13)
InChIKeyUXJZBRWLRVJTNM-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.65
Rot. Bonds3

About 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid

2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid (PubChem CID 15239198) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid
PubChem CID15239198
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid
SMILESO=C(O)C(=O)NCCC(F)=C(F)F
InChIInChI=1S/C6H6F3NO3/c7-3(4(8)9)1-2-10-5(11)6(12)13/h1-2H2,(H,10,11)(H,12,13)
InChIKeyUXJZBRWLRVJTNM-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid?
The IUPAC name of 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid (CID 15239198) is 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid.
What is the SMILES notation for 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid?
The canonical SMILES for 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid is O=C(O)C(=O)NCCC(F)=C(F)F.
What is the InChIKey of 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid?
The InChIKey is UXJZBRWLRVJTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-3(4(8)9)1-2-10-5(11)6(12)13/h1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid?
2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid has a molecular weight of 197.11 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(3,4,4-trifluorobut-3-enylamino)acetic acid is sourced from PubChem (CID 15239198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).