7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C10H14F3NO2S — CID 116616811

IUPAC7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2CCSC(F)(F)F
InChIInChI=1S/C10H14F3NO2S/c11-10(12,13)17-4-3-14-6-1-2-8(14)7(5-6)9(15)16/h6-8H,1-5H2,(H,15,16)
InChIKeyXCPQOZKXUJLWHU-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.18
Rot. Bonds4

About 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 116616811) has the molecular formula C10H14F3NO2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID116616811
Molecular FormulaC10H14F3NO2S
Molecular Weight269.29 g/mol
Exact Mass269.07
IUPAC Name7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2CCSC(F)(F)F
InChIInChI=1S/C10H14F3NO2S/c11-10(12,13)17-4-3-14-6-1-2-8(14)7(5-6)9(15)16/h6-8H,1-5H2,(H,15,16)
InChIKeyXCPQOZKXUJLWHU-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 116616811) is 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2CCSC(F)(F)F.
What is the InChIKey of 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XCPQOZKXUJLWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2S/c11-10(12,13)17-4-3-14-6-1-2-8(14)7(5-6)9(15)16/h6-8H,1-5H2,(H,15,16).
What are the key properties of 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 116616811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).