N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

C8H13F2N3O2S — CID 82006746

IUPACN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(OCC(F)F)s1
InChIInChI=1S/C8H13F2N3O2S/c1-14-3-2-11-4-7-12-13-8(16-7)15-5-6(9)10/h6,11H,2-5H2,1H3
InChIKeyRPHXFVRXHXXGDQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.92
Rot. Bonds8

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

N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 82006746) has the molecular formula C8H13F2N3O2S and a molecular weight of 253.27 g/mol. Its IUPAC name is N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID82006746
Molecular FormulaC8H13F2N3O2S
Molecular Weight253.27 g/mol
Exact Mass253.07
IUPAC NameN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(OCC(F)F)s1
InChIInChI=1S/C8H13F2N3O2S/c1-14-3-2-11-4-7-12-13-8(16-7)15-5-6(9)10/h6,11H,2-5H2,1H3
InChIKeyRPHXFVRXHXXGDQ-UHFFFAOYSA-N
XLogP0.92
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 82006746) is N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1nnc(OCC(F)F)s1.
What is the InChIKey of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is RPHXFVRXHXXGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O2S/c1-14-3-2-11-4-7-12-13-8(16-7)15-5-6(9)10/h6,11H,2-5H2,1H3.
What are the key properties of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 253.27 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 82006746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).