2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C9H11F3N2O3 — CID 169167454

IUPAC2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCN(C)CCc1nc(C(F)(F)F)c(C(=O)O)o1
InChIInChI=1S/C9H11F3N2O3/c1-14(2)4-3-5-13-7(9(10,11)12)6(17-5)8(15)16/h3-4H2,1-2H3,(H,15,16)
InChIKeyXSWUIEMRACISJS-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.50
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 169167454) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID169167454
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCN(C)CCc1nc(C(F)(F)F)c(C(=O)O)o1
InChIInChI=1S/C9H11F3N2O3/c1-14(2)4-3-5-13-7(9(10,11)12)6(17-5)8(15)16/h3-4H2,1-2H3,(H,15,16)
InChIKeyXSWUIEMRACISJS-UHFFFAOYSA-N
XLogP1.50
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 169167454) is 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is CN(C)CCc1nc(C(F)(F)F)c(C(=O)O)o1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is XSWUIEMRACISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-14(2)4-3-5-13-7(9(10,11)12)6(17-5)8(15)16/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 169167454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).