3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine

C13H18F3N3S — CID 107304983

IUPAC3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine
SMILESCC12CCC(C1)C(C)(C)C2Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C13H18F3N3S/c1-11(2)7-4-5-12(3,6-7)8(11)17-10-18-9(19-20-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyXOXNWUHYGHQTEG-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.18
Rot. Bonds2

About 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine

3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304983) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304983
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine
SMILESCC12CCC(C1)C(C)(C)C2Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C13H18F3N3S/c1-11(2)7-4-5-12(3,6-7)8(11)17-10-18-9(19-20-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyXOXNWUHYGHQTEG-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine (CID 107304983) is 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine is CC12CCC(C1)C(C)(C)C2Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is XOXNWUHYGHQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-11(2)7-4-5-12(3,6-7)8(11)17-10-18-9(19-20-10)13(14,15)16/h7-8H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine?
3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 305.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).