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

C12H16F3N3S — CID 107304673

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(F)(F)F)ns1)C1CC2CCC1C2
InChIInChI=1S/C12H16F3N3S/c1-6(9-5-7-2-3-8(9)4-7)16-11-17-10(18-19-11)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17,18)
InChIKeyBXIQNIGCUZBXDB-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.79
Rot. Bonds3

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

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304673) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304673
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(F)(F)F)ns1)C1CC2CCC1C2
InChIInChI=1S/C12H16F3N3S/c1-6(9-5-7-2-3-8(9)4-7)16-11-17-10(18-19-11)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17,18)
InChIKeyBXIQNIGCUZBXDB-UHFFFAOYSA-N
XLogP3.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine with MolForge

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Related Compounds

N-(3-tricyclo[3.2.1.02,4]octanyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105666258
N-(3-cyclopentylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106012675
N-(2,3-dimethylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304679
N-(2-methylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304681
N-(2-cyclohexylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304747
N-[(4-ethylcyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304760
N-(2-ethylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304827
N-(4-ethylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304828
N-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304830
N-(4-propylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304851
N-[(2-methylcyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304864
N-(1-cyclohexylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304910

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304673) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(Nc1nc(C(F)(F)F)ns1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BXIQNIGCUZBXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-6(9-5-7-2-3-8(9)4-7)16-11-17-10(18-19-11)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17,18).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 291.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).