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

C9H13F4N3O2S — CID 103476994

IUPACN-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C9H13F4N3O2S/c1-17-3-2-14-8-15-6(16-19-8)4-18-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeySPOUJRFWYYSYQD-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.01
Rot. Bonds9

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

N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476994) has the molecular formula C9H13F4N3O2S and a molecular weight of 303.28 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476994
Molecular FormulaC9H13F4N3O2S
Molecular Weight303.28 g/mol
Exact Mass303.07
IUPAC NameN-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C9H13F4N3O2S/c1-17-3-2-14-8-15-6(16-19-8)4-18-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeySPOUJRFWYYSYQD-UHFFFAOYSA-N
XLogP2.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
N-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268347
3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272894
3-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273980
3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273982
3-cyclopropyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274036
3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274037
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274038
3-(methoxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 75442119
N-(2-methoxyethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964782
N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 103081419
N-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103081427

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476994) is N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(COCC(F)(F)C(F)F)ns1.
What is the InChIKey of N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is SPOUJRFWYYSYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3O2S/c1-17-3-2-14-8-15-6(16-19-8)4-18-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,15,16).
What are the key properties of N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 303.28 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).