N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C12H12F3N3OS — CID 80623311

IUPACN-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H12F3N3OS/c1-2-16-7-10-17-18-11(20-10)19-9-6-4-3-5-8(9)12(13,14)15/h3-6,16H,2,7H2,1H3
InChIKeyFVPBAUXOBNWUAQ-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.46
Rot. Bonds5

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

N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80623311) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80623311
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC NameN-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H12F3N3OS/c1-2-16-7-10-17-18-11(20-10)19-9-6-4-3-5-8(9)12(13,14)15/h3-6,16H,2,7H2,1H3
InChIKeyFVPBAUXOBNWUAQ-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80623311) is N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2ccccc2C(F)(F)F)s1.
What is the InChIKey of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is FVPBAUXOBNWUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-2-16-7-10-17-18-11(20-10)19-9-6-4-3-5-8(9)12(13,14)15/h3-6,16H,2,7H2,1H3.
What are the key properties of N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 303.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80623311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).