1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C15H15F3N2O4 — CID 166300811

IUPAC1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)Nc3cccc(NCC(F)(F)F)c3)(C1)C2
InChIInChI=1S/C15H15F3N2O4/c16-15(17,18)7-19-9-2-1-3-10(4-9)20-11(21)14-5-13(6-14,8-24-14)12(22)23/h1-4,19H,5-8H2,(H,20,21)(H,22,23)
InChIKeyTXKPJZCPAUPIHM-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.23
Rot. Bonds5

About 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 166300811) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID166300811
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)Nc3cccc(NCC(F)(F)F)c3)(C1)C2
InChIInChI=1S/C15H15F3N2O4/c16-15(17,18)7-19-9-2-1-3-10(4-9)20-11(21)14-5-13(6-14,8-24-14)12(22)23/h1-4,19H,5-8H2,(H,20,21)(H,22,23)
InChIKeyTXKPJZCPAUPIHM-UHFFFAOYSA-N
XLogP2.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 166300811) is 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is O=C(O)C12COC(C(=O)Nc3cccc(NCC(F)(F)F)c3)(C1)C2.
What is the InChIKey of 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is TXKPJZCPAUPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c16-15(17,18)7-19-9-2-1-3-10(4-9)20-11(21)14-5-13(6-14,8-24-14)12(22)23/h1-4,19H,5-8H2,(H,20,21)(H,22,23).
What are the key properties of 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 344.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 166300811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).