3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid

C10H14F3N3O2 — CID 114144035

IUPAC3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid
SMILESCn1ccc(CCNCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-16-5-3-7(15-16)2-4-14-6-8(9(17)18)10(11,12)13/h3,5,8,14H,2,4,6H2,1H3,(H,17,18)
InChIKeyIXGLVLLYWDYRJW-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.82
Rot. Bonds6

About 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid (PubChem CID 114144035) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid
PubChem CID114144035
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid
SMILESCn1ccc(CCNCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-16-5-3-7(15-16)2-4-14-6-8(9(17)18)10(11,12)13/h3,5,8,14H,2,4,6H2,1H3,(H,17,18)
InChIKeyIXGLVLLYWDYRJW-UHFFFAOYSA-N
XLogP0.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid (CID 114144035) is 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid is Cn1ccc(CCNCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid?
The InChIKey is IXGLVLLYWDYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-16-5-3-7(15-16)2-4-14-6-8(9(17)18)10(11,12)13/h3,5,8,14H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid has a molecular weight of 265.23 g/mol, XLogP of 0.82, 6 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-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]propanoic acid is sourced from PubChem (CID 114144035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).