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

C16H14F3NO4 — CID 166284904

IUPAC1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)Nc3cccc(/C=C/C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)5-4-10-2-1-3-11(6-10)20-12(21)15-7-14(8-15,9-24-15)13(22)23/h1-6H,7-9H2,(H,20,21)(H,22,23)/b5-4+
InChIKeySGDLSTITFYORAV-SNAWJCMRSA-N
MW341.28 g/mol
LogP2.83
Rot. Bonds4

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

1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 166284904) has the molecular formula C16H14F3NO4 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID166284904
Molecular FormulaC16H14F3NO4
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)Nc3cccc(/C=C/C(F)(F)F)c3)(C1)C2
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)5-4-10-2-1-3-11(6-10)20-12(21)15-7-14(8-15,9-24-15)13(22)23/h1-6H,7-9H2,(H,20,21)(H,22,23)/b5-4+
InChIKeySGDLSTITFYORAV-SNAWJCMRSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 166284904) is 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is O=C(O)C12COC(C(=O)Nc3cccc(/C=C/C(F)(F)F)c3)(C1)C2.
What is the InChIKey of 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is SGDLSTITFYORAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H14F3NO4/c17-16(18,19)5-4-10-2-1-3-11(6-10)20-12(21)15-7-14(8-15,9-24-15)13(22)23/h1-6H,7-9H2,(H,20,21)(H,22,23)/b5-4+.
What are the key properties of 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 341.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 166284904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).