3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid

C10H17F3N2O3 — CID 80996856

IUPAC3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid
SMILESO=C(O)C(CN1CCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c11-10(12,13)8(9(17)18)7-15-3-1-14(2-4-15)5-6-16/h8,16H,1-7H2,(H,17,18)
InChIKeyCBCHTFRVMYDSIW-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.14
Rot. Bonds5

About 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid (PubChem CID 80996856) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid
PubChem CID80996856
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid
SMILESO=C(O)C(CN1CCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c11-10(12,13)8(9(17)18)7-15-3-1-14(2-4-15)5-6-16/h8,16H,1-7H2,(H,17,18)
InChIKeyCBCHTFRVMYDSIW-UHFFFAOYSA-N
XLogP-0.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid (CID 80996856) is 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid is O=C(O)C(CN1CCN(CCO)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid?
The InChIKey is CBCHTFRVMYDSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c11-10(12,13)8(9(17)18)7-15-3-1-14(2-4-15)5-6-16/h8,16H,1-7H2,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid has a molecular weight of 270.25 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanoic acid is sourced from PubChem (CID 80996856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).