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

C8H13F2N3OS — CID 82006999

IUPACN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC(F)F)s1
InChIInChI=1S/C8H13F2N3OS/c1-2-3-11-4-7-12-13-8(15-7)14-5-6(9)10/h6,11H,2-5H2,1H3
InChIKeyDAUDGKHYIBKHHN-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.68
Rot. Bonds7

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

N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 82006999) has the molecular formula C8H13F2N3OS and a molecular weight of 237.27 g/mol. Its IUPAC name is N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID82006999
Molecular FormulaC8H13F2N3OS
Molecular Weight237.27 g/mol
Exact Mass237.07
IUPAC NameN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC(F)F)s1
InChIInChI=1S/C8H13F2N3OS/c1-2-3-11-4-7-12-13-8(15-7)14-5-6(9)10/h6,11H,2-5H2,1H3
InChIKeyDAUDGKHYIBKHHN-UHFFFAOYSA-N
XLogP1.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 82006999) is N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCC(F)F)s1.
What is the InChIKey of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is DAUDGKHYIBKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3OS/c1-2-3-11-4-7-12-13-8(15-7)14-5-6(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]propan-1-amine?
N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 237.27 g/mol, XLogP of 1.68, 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-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82006999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).