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

C8H9F6N3S — CID 103311217

IUPACN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(C(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C8H9F6N3S/c1-2-15-3-4-16-17-6(18-4)5(7(9,10)11)8(12,13)14/h5,15H,2-3H2,1H3
InChIKeyUAPUBUJACYBTLN-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.86
Rot. Bonds4

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

N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 103311217) has the molecular formula C8H9F6N3S and a molecular weight of 293.24 g/mol. Its IUPAC name is N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID103311217
Molecular FormulaC8H9F6N3S
Molecular Weight293.24 g/mol
Exact Mass293.04
IUPAC NameN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(C(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C8H9F6N3S/c1-2-15-3-4-16-17-6(18-4)5(7(9,10)11)8(12,13)14/h5,15H,2-3H2,1H3
InChIKeyUAPUBUJACYBTLN-UHFFFAOYSA-N
XLogP2.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 103311217) is N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(C(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is UAPUBUJACYBTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3S/c1-2-15-3-4-16-17-6(18-4)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-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 293.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 103311217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).