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

C11H19F2N3OS — CID 103213304

IUPAC3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(CCOCC(F)F)s1
InChIInChI=1S/C11H19F2N3OS/c1-2-14-6-3-4-10-15-16-11(18-10)5-7-17-8-9(12)13/h9,14H,2-8H2,1H3
InChIKeyZKBQJGRKOLTULF-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.90
Rot. Bonds10

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

3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 103213304) has the molecular formula C11H19F2N3OS and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID103213304
Molecular FormulaC11H19F2N3OS
Molecular Weight279.36 g/mol
Exact Mass279.12
IUPAC Name3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(CCOCC(F)F)s1
InChIInChI=1S/C11H19F2N3OS/c1-2-14-6-3-4-10-15-16-11(18-10)5-7-17-8-9(12)13/h9,14H,2-8H2,1H3
InChIKeyZKBQJGRKOLTULF-UHFFFAOYSA-N
XLogP1.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.90
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-ethylpropan-1-amine?
The IUPAC name of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (CID 103213304) is 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(CCOCC(F)F)s1.
What is the InChIKey of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is ZKBQJGRKOLTULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3OS/c1-2-14-6-3-4-10-15-16-11(18-10)5-7-17-8-9(12)13/h9,14H,2-8H2,1H3.
What are the key properties of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 279.36 g/mol, XLogP of 1.90, 10 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-ethylpropan-1-amine is sourced from PubChem (CID 103213304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).