1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine

C11H16F3N3OS — CID 107305916

IUPAC1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine
SMILESNC1(COc2nc(C(F)(F)F)ns2)CCCCCC1
InChIInChI=1S/C11H16F3N3OS/c12-11(13,14)8-16-9(19-17-8)18-7-10(15)5-3-1-2-4-6-10/h1-7,15H2
InChIKeyYTTYESLVCGROPA-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.99
Rot. Bonds3

About 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine

1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine (PubChem CID 107305916) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine
PubChem CID107305916
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine
SMILESNC1(COc2nc(C(F)(F)F)ns2)CCCCCC1
InChIInChI=1S/C11H16F3N3OS/c12-11(13,14)8-16-9(19-17-8)18-7-10(15)5-3-1-2-4-6-10/h1-7,15H2
InChIKeyYTTYESLVCGROPA-UHFFFAOYSA-N
XLogP2.99
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine?
The IUPAC name of 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine (CID 107305916) is 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine.
What is the SMILES notation for 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine?
The canonical SMILES for 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine is NC1(COc2nc(C(F)(F)F)ns2)CCCCCC1.
What is the InChIKey of 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine?
The InChIKey is YTTYESLVCGROPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c12-11(13,14)8-16-9(19-17-8)18-7-10(15)5-3-1-2-4-6-10/h1-7,15H2.
What are the key properties of 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine?
1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine has a molecular weight of 295.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxymethyl]cycloheptan-1-amine is sourced from PubChem (CID 107305916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).