4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid

C13H13F2NO2 — CID 114017923

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3CCC2C3)c(F)c1F
InChIInChI=1S/C13H13F2NO2/c14-11-9(13(17)18)3-4-10(12(11)15)16-6-7-1-2-8(16)5-7/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyUETTUSMGOLTUKD-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.65
Rot. Bonds2

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid

4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid (PubChem CID 114017923) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
PubChem CID114017923
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3CCC2C3)c(F)c1F
InChIInChI=1S/C13H13F2NO2/c14-11-9(13(17)18)3-4-10(12(11)15)16-6-7-1-2-8(16)5-7/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyUETTUSMGOLTUKD-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid (CID 114017923) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid is O=C(O)c1ccc(N2CC3CCC2C3)c(F)c1F.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid?
The InChIKey is UETTUSMGOLTUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-11-9(13(17)18)3-4-10(12(11)15)16-6-7-1-2-8(16)5-7/h3-4,7-8H,1-2,5-6H2,(H,17,18).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid is sourced from PubChem (CID 114017923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).