3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid

C9H16F3NO4 — CID 107866351

IUPAC3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid
SMILESCCC(CO)(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4/c1-2-8(4-14,5-15)13-3-6(7(16)17)9(10,11)12/h6,13-15H,2-5H2,1H3,(H,16,17)
InChIKeyYZXORPAJDMFXPD-UHFFFAOYSA-N
MW259.22 g/mol
LogP-0.03
Rot. Bonds7

About 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid (PubChem CID 107866351) has the molecular formula C9H16F3NO4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid
PubChem CID107866351
Molecular FormulaC9H16F3NO4
Molecular Weight259.22 g/mol
Exact Mass259.10
IUPAC Name3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid
SMILESCCC(CO)(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4/c1-2-8(4-14,5-15)13-3-6(7(16)17)9(10,11)12/h6,13-15H,2-5H2,1H3,(H,16,17)
InChIKeyYZXORPAJDMFXPD-UHFFFAOYSA-N
XLogP-0.03
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid (CID 107866351) is 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid is CCC(CO)(CO)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid?
The InChIKey is YZXORPAJDMFXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4/c1-2-8(4-14,5-15)13-3-6(7(16)17)9(10,11)12/h6,13-15H,2-5H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid has a molecular weight of 259.22 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]propanoic acid is sourced from PubChem (CID 107866351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).