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

C8H9F6N3OS — CID 102723138

IUPACN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C8H9F6N3OS/c1-2-15-3-4-16-17-6(19-4)18-5(7(9,10)11)8(12,13)14/h5,15H,2-3H2,1H3
InChIKeyQOMKNSIEJMKNMZ-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.52
Rot. Bonds5

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

N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 102723138) has the molecular formula C8H9F6N3OS and a molecular weight of 309.24 g/mol. Its IUPAC name is N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID102723138
Molecular FormulaC8H9F6N3OS
Molecular Weight309.24 g/mol
Exact Mass309.04
IUPAC NameN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OC(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C8H9F6N3OS/c1-2-15-3-4-16-17-6(19-4)18-5(7(9,10)11)8(12,13)14/h5,15H,2-3H2,1H3
InChIKeyQOMKNSIEJMKNMZ-UHFFFAOYSA-N
XLogP2.52
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 102723138) is N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OC(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is QOMKNSIEJMKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3OS/c1-2-15-3-4-16-17-6(19-4)18-5(7(9,10)11)8(12,13)14/h5,15H,2-3H2,1H3.
What are the key properties of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 309.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 102723138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).