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

C9H14F3N3OS — CID 80623817

IUPAC2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-8(2,3)13-4-6-14-15-7(17-6)16-5-9(10,11)12/h13H,4-5H2,1-3H3
InChIKeyKYROOGZLEFCQGF-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.37
Rot. Bonds4

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

2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80623817) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80623817
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-8(2,3)13-4-6-14-15-7(17-6)16-5-9(10,11)12/h13H,4-5H2,1-3H3
InChIKeyKYROOGZLEFCQGF-UHFFFAOYSA-N
XLogP2.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80623817) is 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)(C)NCc1nnc(OCC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is KYROOGZLEFCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-8(2,3)13-4-6-14-15-7(17-6)16-5-9(10,11)12/h13H,4-5H2,1-3H3.
What are the key properties of 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 269.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80623817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).