2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine

C8H13F2N3S — CID 115407067

IUPAC2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine
SMILESCCCc1nnsc1CNCC(F)F
InChIInChI=1S/C8H13F2N3S/c1-2-3-6-7(14-13-12-6)4-11-5-8(9)10/h8,11H,2-5H2,1H3
InChIKeySBHXXEZMYGPUGS-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.85
Rot. Bonds6

About 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine

2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine (PubChem CID 115407067) has the molecular formula C8H13F2N3S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine
PubChem CID115407067
Molecular FormulaC8H13F2N3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC Name2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine
SMILESCCCc1nnsc1CNCC(F)F
InChIInChI=1S/C8H13F2N3S/c1-2-3-6-7(14-13-12-6)4-11-5-8(9)10/h8,11H,2-5H2,1H3
InChIKeySBHXXEZMYGPUGS-UHFFFAOYSA-N
XLogP1.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine?
The IUPAC name of 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine (CID 115407067) is 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine is CCCc1nnsc1CNCC(F)F.
What is the InChIKey of 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine?
The InChIKey is SBHXXEZMYGPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3S/c1-2-3-6-7(14-13-12-6)4-11-5-8(9)10/h8,11H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine?
2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine has a molecular weight of 221.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(4-propylthiadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 115407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).