N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine

C12H12F3N3OS — CID 62195804

IUPACN-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
SMILESCCNc1snnc1COc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c1-2-16-11-9(17-18-20-11)7-19-10-6-4-3-5-8(10)12(13,14)15/h3-6,16H,2,7H2,1H3
InChIKeyXHIKUDUWSUGQPJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.57
Rot. Bonds5

About N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine

N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine (PubChem CID 62195804) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine.

Molecular Properties

Compound NameN-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
PubChem CID62195804
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC NameN-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
SMILESCCNc1snnc1COc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c1-2-16-11-9(17-18-20-11)7-19-10-6-4-3-5-8(10)12(13,14)15/h3-6,16H,2,7H2,1H3
InChIKeyXHIKUDUWSUGQPJ-UHFFFAOYSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
The IUPAC name of N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine (CID 62195804) is N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine.
What is the SMILES notation for N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
The canonical SMILES for N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine is CCNc1snnc1COc1ccccc1C(F)(F)F.
What is the InChIKey of N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
The InChIKey is XHIKUDUWSUGQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-2-16-11-9(17-18-20-11)7-19-10-6-4-3-5-8(10)12(13,14)15/h3-6,16H,2,7H2,1H3.
What are the key properties of N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine has a molecular weight of 303.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine is sourced from PubChem (CID 62195804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).