N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C10H13F3N4S — CID 114449628

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NC2CN3CCC2CC3)s1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)8-15-16-9(18-8)14-7-5-17-3-1-6(7)2-4-17/h6-7H,1-5H2,(H,14,16)
InChIKeyYNTPQLQRFXGVCT-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.06
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449628) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449628
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NC2CN3CCC2CC3)s1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)8-15-16-9(18-8)14-7-5-17-3-1-6(7)2-4-17/h6-7H,1-5H2,(H,14,16)
InChIKeyYNTPQLQRFXGVCT-UHFFFAOYSA-N
XLogP2.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449628) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NC2CN3CCC2CC3)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YNTPQLQRFXGVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c11-10(12,13)8-15-16-9(18-8)14-7-5-17-3-1-6(7)2-4-17/h6-7H,1-5H2,(H,14,16).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 278.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).