3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H12F3NO4 — CID 3245892

IUPAC3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)7-3-1-2-4-8(7)19-13(20)11-9-5-6-10(23-9)12(11)14(21)22/h1-6,9-12H,(H,19,20)(H,21,22)
InChIKeyHEQCVKVKKBIQIR-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.30
Rot. Bonds3

About 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3245892) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3245892
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)7-3-1-2-4-8(7)19-13(20)11-9-5-6-10(23-9)12(11)14(21)22/h1-6,9-12H,(H,19,20)(H,21,22)
InChIKeyHEQCVKVKKBIQIR-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3245892) is 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HEQCVKVKKBIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c16-15(17,18)7-3-1-2-4-8(7)19-13(20)11-9-5-6-10(23-9)12(11)14(21)22/h1-6,9-12H,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 327.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3245892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).