2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine

C12H20F3N3OS — CID 103213385

IUPAC2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
SMILESCC(C)(C)NCCc1nnc(CCOCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3OS/c1-11(2,3)16-6-4-9-17-18-10(20-9)5-7-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyXARCFODSVBVLQH-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.59
Rot. Bonds7

About 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine

2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine (PubChem CID 103213385) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
PubChem CID103213385
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC Name2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
SMILESCC(C)(C)NCCc1nnc(CCOCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3OS/c1-11(2,3)16-6-4-9-17-18-10(20-9)5-7-19-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyXARCFODSVBVLQH-UHFFFAOYSA-N
XLogP2.59
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 103213374
2-methyl-N-[2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103145894
N-[[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 103213337
2-methyl-N-[2-[5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 66478416
2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 104633036
2-methyl-N-[2-[5-(2-propoxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62716856
N-[2-[5-(2,2-dimethylcyclopropyl)-1,3,4-thiadiazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 107003568
N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 103150625
N-(2-methoxyethyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633095
N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 103150649
N-methyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633078
4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole
CID 103151266

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine (CID 103213385) is 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine is CC(C)(C)NCCc1nnc(CCOCC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
The InChIKey is XARCFODSVBVLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-11(2,3)16-6-4-9-17-18-10(20-9)5-7-19-8-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine?
2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine has a molecular weight of 311.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine is sourced from PubChem (CID 103213385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).