5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine

C10H8F3N3OS — CID 974675

IUPAC5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N3OS/c11-10(12,13)6-2-1-3-7(4-6)17-5-8-15-16-9(14)18-8/h1-4H,5H2,(H2,14,16)
InChIKeySTVQLNHEMZCCDB-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.72
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine

5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 974675) has the molecular formula C10H8F3N3OS and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID974675
Molecular FormulaC10H8F3N3OS
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Name5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N3OS/c11-10(12,13)6-2-1-3-7(4-6)17-5-8-15-16-9(14)18-8/h1-4H,5H2,(H2,14,16)
InChIKeySTVQLNHEMZCCDB-UHFFFAOYSA-N
XLogP2.72
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine (CID 974675) is 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is STVQLNHEMZCCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c11-10(12,13)6-2-1-3-7(4-6)17-5-8-15-16-9(14)18-8/h1-4H,5H2,(H2,14,16).
What are the key properties of 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine?
5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 275.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 974675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).