2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid

C11H16F3NO2 — CID 68794268

IUPAC2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCCC(C1)N2C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)15-8-2-1-3-9(15)5-7(4-8)6-10(16)17/h7-9H,1-6H2,(H,16,17)
InChIKeyWQELCUIHQQSGBX-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.61
Rot. Bonds2

About 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid

2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid (PubChem CID 68794268) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid
PubChem CID68794268
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCCC(C1)N2C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)15-8-2-1-3-9(15)5-7(4-8)6-10(16)17/h7-9H,1-6H2,(H,16,17)
InChIKeyWQELCUIHQQSGBX-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid?
The IUPAC name of 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid (CID 68794268) is 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid?
The canonical SMILES for 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid is O=C(O)CC1CC2CCCC(C1)N2C(F)(F)F.
What is the InChIKey of 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid?
The InChIKey is WQELCUIHQQSGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)15-8-2-1-3-9(15)5-7(4-8)6-10(16)17/h7-9H,1-6H2,(H,16,17).
What are the key properties of 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid?
2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid has a molecular weight of 251.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetic acid is sourced from PubChem (CID 68794268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).