4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid

C8H8F3NO3 — CID 79209347

IUPAC4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)7(15)12-5-2-1-4(3-5)6(13)14/h1-2,4-5H,3H2,(H,12,15)(H,13,14)
InChIKeySXIWDMLPQWBWOB-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.69
Rot. Bonds2

About 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209347) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209347
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)7(15)12-5-2-1-4(3-5)6(13)14/h1-2,4-5H,3H2,(H,12,15)(H,13,14)
InChIKeySXIWDMLPQWBWOB-UHFFFAOYSA-N
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79209347) is 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is SXIWDMLPQWBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)7(15)12-5-2-1-4(3-5)6(13)14/h1-2,4-5H,3H2,(H,12,15)(H,13,14).
What are the key properties of 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroacetyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).