2-(2,2,4-trifluorobut-3-enoylamino)acetic acid

C6H6F3NO3 — CID 173209360

IUPAC2-(2,2,4-trifluorobut-3-enoylamino)acetic acid
SMILESO=C(O)CNC(=O)C(F)(F)C=CF
InChIInChI=1S/C6H6F3NO3/c7-2-1-6(8,9)5(13)10-3-4(11)12/h1-2H,3H2,(H,10,13)(H,11,12)
InChIKeyVKOZAWPWVZELLE-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.31
Rot. Bonds4

About 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid

2-(2,2,4-trifluorobut-3-enoylamino)acetic acid (PubChem CID 173209360) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid.

Molecular Properties

Compound Name2-(2,2,4-trifluorobut-3-enoylamino)acetic acid
PubChem CID173209360
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name2-(2,2,4-trifluorobut-3-enoylamino)acetic acid
SMILESO=C(O)CNC(=O)C(F)(F)C=CF
InChIInChI=1S/C6H6F3NO3/c7-2-1-6(8,9)5(13)10-3-4(11)12/h1-2H,3H2,(H,10,13)(H,11,12)
InChIKeyVKOZAWPWVZELLE-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid?
The IUPAC name of 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid (CID 173209360) is 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid.
What is the SMILES notation for 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid?
The canonical SMILES for 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid is O=C(O)CNC(=O)C(F)(F)C=CF.
What is the InChIKey of 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid?
The InChIKey is VKOZAWPWVZELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-2-1-6(8,9)5(13)10-3-4(11)12/h1-2H,3H2,(H,10,13)(H,11,12).
What are the key properties of 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid?
2-(2,2,4-trifluorobut-3-enoylamino)acetic acid has a molecular weight of 197.11 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4-trifluorobut-3-enoylamino)acetic acid is sourced from PubChem (CID 173209360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).