3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid

C9H14F3NO2S — CID 103256926

IUPAC3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCC1CCCS1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c10-9(11,12)7(8(14)15)5-13-4-6-2-1-3-16-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyVOWZSLUSVIGJEZ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.73
Rot. Bonds5

About 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid (PubChem CID 103256926) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid
PubChem CID103256926
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid
SMILESO=C(O)C(CNCC1CCCS1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c10-9(11,12)7(8(14)15)5-13-4-6-2-1-3-16-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyVOWZSLUSVIGJEZ-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid (CID 103256926) is 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid is O=C(O)C(CNCC1CCCS1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid?
The InChIKey is VOWZSLUSVIGJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c10-9(11,12)7(8(14)15)5-13-4-6-2-1-3-16-6/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid has a molecular weight of 257.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanoic acid is sourced from PubChem (CID 103256926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).