2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C13H14FNO2 — CID 105495958

IUPAC2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)N1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c14-9-2-5-10(6-3-9)15-11-4-1-8(7-11)12(15)13(16)17/h2-3,5-6,8,11-12H,1,4,7H2,(H,16,17)
InChIKeyOTUDHTIQYDNDIQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.27
Rot. Bonds2

About 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 105495958) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID105495958
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)N1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c14-9-2-5-10(6-3-9)15-11-4-1-8(7-11)12(15)13(16)17/h2-3,5-6,8,11-12H,1,4,7H2,(H,16,17)
InChIKeyOTUDHTIQYDNDIQ-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 105495958) is 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is O=C(O)C1C2CCC(C2)N1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is OTUDHTIQYDNDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-9-2-5-10(6-3-9)15-11-4-1-8(7-11)12(15)13(16)17/h2-3,5-6,8,11-12H,1,4,7H2,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 235.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 105495958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).