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

C12H21F2N3OS — CID 103213308

IUPAC3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(CCOCC(F)F)s1
InChIInChI=1S/C12H21F2N3OS/c1-2-6-15-7-3-4-11-16-17-12(19-11)5-8-18-9-10(13)14/h10,15H,2-9H2,1H3
InChIKeyUFJAWPFWHATWMZ-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.29
Rot. Bonds11

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

3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 103213308) has the molecular formula C12H21F2N3OS and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID103213308
Molecular FormulaC12H21F2N3OS
Molecular Weight293.38 g/mol
Exact Mass293.14
IUPAC Name3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(CCOCC(F)F)s1
InChIInChI=1S/C12H21F2N3OS/c1-2-6-15-7-3-4-11-16-17-12(19-11)5-8-18-9-10(13)14/h10,15H,2-9H2,1H3
InChIKeyUFJAWPFWHATWMZ-UHFFFAOYSA-N
XLogP2.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (CID 103213308) is 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(CCOCC(F)F)s1.
What is the InChIKey of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is UFJAWPFWHATWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3OS/c1-2-6-15-7-3-4-11-16-17-12(19-11)5-8-18-9-10(13)14/h10,15H,2-9H2,1H3.
What are the key properties of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 293.38 g/mol, XLogP of 2.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 103213308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).