3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H12F3NO4 — CID 82706278

IUPAC3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NOCC(F)(F)F
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)4-19-15-9(16)7-5-1-2-6(3-5)8(7)10(17)18/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18)
InChIKeyYIFYNUYDQLYBII-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.12
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 82706278) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID82706278
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NOCC(F)(F)F
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)4-19-15-9(16)7-5-1-2-6(3-5)8(7)10(17)18/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18)
InChIKeyYIFYNUYDQLYBII-UHFFFAOYSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 82706278) is 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YIFYNUYDQLYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c12-11(13,14)4-19-15-9(16)7-5-1-2-6(3-5)8(7)10(17)18/h1-2,5-8H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 279.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 82706278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).