2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid

C8H13F2NO2S — CID 165465858

IUPAC2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNCC1CCCS1
InChIInChI=1S/C8H13F2NO2S/c9-8(10,7(12)13)5-11-4-6-2-1-3-14-6/h6,11H,1-5H2,(H,12,13)
InChIKeyVNVGJIKACZLECD-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.19
Rot. Bonds5

About 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid

2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid (PubChem CID 165465858) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid
PubChem CID165465858
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNCC1CCCS1
InChIInChI=1S/C8H13F2NO2S/c9-8(10,7(12)13)5-11-4-6-2-1-3-14-6/h6,11H,1-5H2,(H,12,13)
InChIKeyVNVGJIKACZLECD-UHFFFAOYSA-N
XLogP1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid (CID 165465858) is 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid is O=C(O)C(F)(F)CNCC1CCCS1.
What is the InChIKey of 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid?
The InChIKey is VNVGJIKACZLECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c9-8(10,7(12)13)5-11-4-6-2-1-3-14-6/h6,11H,1-5H2,(H,12,13).
What are the key properties of 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid?
2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(thiolan-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 165465858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).