N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine

C8H11F4N3OS — CID 103476984

IUPACN-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C8H11F4N3OS/c1-2-13-7-14-5(15-17-7)3-16-4-8(11,12)6(9)10/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyFMXBMCVJIACHMC-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.39
Rot. Bonds7

About N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine

N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476984) has the molecular formula C8H11F4N3OS and a molecular weight of 273.25 g/mol. Its IUPAC name is N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476984
Molecular FormulaC8H11F4N3OS
Molecular Weight273.25 g/mol
Exact Mass273.06
IUPAC NameN-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C8H11F4N3OS/c1-2-13-7-14-5(15-17-7)3-16-4-8(11,12)6(9)10/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyFMXBMCVJIACHMC-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476984) is N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is CCNc1nc(COCC(F)(F)C(F)F)ns1.
What is the InChIKey of N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FMXBMCVJIACHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4N3OS/c1-2-13-7-14-5(15-17-7)3-16-4-8(11,12)6(9)10/h6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 273.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).