7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16F3NO5S — CID 122072294

IUPAC7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2S(=O)(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)8-24-10-2-4-11(5-3-10)25(22,23)19-9-1-6-13(19)12(7-9)14(20)21/h2-5,9,12-13H,1,6-8H2,(H,20,21)
InChIKeyZCGUUABRHDOASC-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.25
Rot. Bonds5

About 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072294) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072294
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2S(=O)(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)8-24-10-2-4-11(5-3-10)25(22,23)19-9-1-6-13(19)12(7-9)14(20)21/h2-5,9,12-13H,1,6-8H2,(H,20,21)
InChIKeyZCGUUABRHDOASC-UHFFFAOYSA-N
XLogP2.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072294) is 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2S(=O)(=O)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZCGUUABRHDOASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)8-24-10-2-4-11(5-3-10)25(22,23)19-9-1-6-13(19)12(7-9)14(20)21/h2-5,9,12-13H,1,6-8H2,(H,20,21).
What are the key properties of 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).