4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine

C9H13F3N4S — CID 107304579

IUPAC4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-15-8(17-16-7)14-6-3-1-5(13)2-4-6/h5-6H,1-4,13H2,(H,14,15,16)
InChIKeyQZUJHMXOYNIRBY-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.24
Rot. Bonds2

About 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine

4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine (PubChem CID 107304579) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine
PubChem CID107304579
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Name4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-15-8(17-16-7)14-6-3-1-5(13)2-4-6/h5-6H,1-4,13H2,(H,14,15,16)
InChIKeyQZUJHMXOYNIRBY-UHFFFAOYSA-N
XLogP2.24
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(tert-butylsulfanylamino)methyl]cyclohexyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 89986770
N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-cyclohexyl-3-methyl-1,2,4-thiadiazol-5-amine
CID 12725102
N-propan-2-yl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964615
N-cyclopropyl-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964616
3-methyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854488
3-ethyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104854524
N-(2-ethylcyclopropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105758902
N-(2-propylcyclopropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105778734
N-(3-methylsulfanylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105878925
N-(4-methylsulfanylcyclohexyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105880453
3-propyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 105940300

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine (CID 107304579) is 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine?
The InChIKey is QZUJHMXOYNIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c10-9(11,12)7-15-8(17-16-7)14-6-3-1-5(13)2-4-6/h5-6H,1-4,13H2,(H,14,15,16).
What are the key properties of 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine?
4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine has a molecular weight of 266.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 107304579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).