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

C8H12F3N3OS — CID 80620505

IUPACN-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC(C)C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-3-12-4-6-13-14-7(16-6)15-5(2)8(9,10)11/h5,12H,3-4H2,1-2H3
InChIKeyMITNZEHYYPYCLP-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.98
Rot. Bonds5

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

N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80620505) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80620505
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC(C)C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-3-12-4-6-13-14-7(16-6)15-5(2)8(9,10)11/h5,12H,3-4H2,1-2H3
InChIKeyMITNZEHYYPYCLP-UHFFFAOYSA-N
XLogP1.98
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80620505) is N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OC(C)C(F)(F)F)s1.
What is the InChIKey of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is MITNZEHYYPYCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-3-12-4-6-13-14-7(16-6)15-5(2)8(9,10)11/h5,12H,3-4H2,1-2H3.
What are the key properties of N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 255.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1,1-trifluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80620505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).