2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C12H14F3N3O2S — CID 107304392

IUPAC2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10-16-11(21-17-10)18-7-1-2-8(18)4-6(3-7)5-9(19)20/h6-8H,1-5H2,(H,19,20)
InChIKeyRVFNDLBXATUFLJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.78
Rot. Bonds3

About 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 107304392) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID107304392
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10-16-11(21-17-10)18-7-1-2-8(18)4-6(3-7)5-9(19)20/h6-8H,1-5H2,(H,19,20)
InChIKeyRVFNDLBXATUFLJ-UHFFFAOYSA-N
XLogP2.78
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 107304392) is 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is RVFNDLBXATUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)10-16-11(21-17-10)18-7-1-2-8(18)4-6(3-7)5-9(19)20/h6-8H,1-5H2,(H,19,20).
What are the key properties of 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 321.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 107304392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).