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

C8H11F4N3OS — CID 80624476

IUPACN-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCC(F)(F)C(F)F)s1
InChIInChI=1S/C8H11F4N3OS/c1-2-13-3-5-14-15-7(17-5)16-4-8(11,12)6(9)10/h6,13H,2-4H2,1H3
InChIKeyVAANHMDHRAHFDF-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.93
Rot. Bonds7

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

N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624476) has the molecular formula C8H11F4N3OS and a molecular weight of 273.25 g/mol. Its IUPAC name is N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624476
Molecular FormulaC8H11F4N3OS
Molecular Weight273.25 g/mol
Exact Mass273.06
IUPAC NameN-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCC(F)(F)C(F)F)s1
InChIInChI=1S/C8H11F4N3OS/c1-2-13-3-5-14-15-7(17-5)16-4-8(11,12)6(9)10/h6,13H,2-4H2,1H3
InChIKeyVAANHMDHRAHFDF-UHFFFAOYSA-N
XLogP1.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624476) is N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OCC(F)(F)C(F)F)s1.
What is the InChIKey of N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is VAANHMDHRAHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4N3OS/c1-2-13-3-5-14-15-7(17-5)16-4-8(11,12)6(9)10/h6,13H,2-4H2,1H3.
What are the key properties of N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 273.25 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2,3,3-tetrafluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).