phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine

C12H12F3N3OS — CID 103213288

IUPACphenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESNC(c1ccccc1)c1nnc(COCC(F)(F)F)s1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)7-19-6-9-17-18-11(20-9)10(16)8-4-2-1-3-5-8/h1-5,10H,6-7,16H2
InChIKeyXITMSXYJXSAVKM-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.67
Rot. Bonds5

About phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine

phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 103213288) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Namephenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID103213288
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Namephenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESNC(c1ccccc1)c1nnc(COCC(F)(F)F)s1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)7-19-6-9-17-18-11(20-9)10(16)8-4-2-1-3-5-8/h1-5,10H,6-7,16H2
InChIKeyXITMSXYJXSAVKM-UHFFFAOYSA-N
XLogP2.67
TPSA61.03 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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine 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 phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine (CID 103213288) is phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine is NC(c1ccccc1)c1nnc(COCC(F)(F)F)s1.
What is the InChIKey of phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is XITMSXYJXSAVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)7-19-6-9-17-18-11(20-9)10(16)8-4-2-1-3-5-8/h1-5,10H,6-7,16H2.
What are the key properties of phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine?
phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 303.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 103213288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).