3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid

C12H15F3N2O3 — CID 162444832

IUPAC3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(CC2CCN(CC(F)(F)F)CC2)no1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-17-3-1-8(2-4-17)5-9-6-10(11(18)19)20-16-9/h6,8H,1-5,7H2,(H,18,19)
InChIKeyAEEYRNPAESIQFY-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.19
Rot. Bonds4

About 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid

3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 162444832) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid
PubChem CID162444832
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(CC2CCN(CC(F)(F)F)CC2)no1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-17-3-1-8(2-4-17)5-9-6-10(11(18)19)20-16-9/h6,8H,1-5,7H2,(H,18,19)
InChIKeyAEEYRNPAESIQFY-UHFFFAOYSA-N
XLogP2.19
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid (CID 162444832) is 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(CC2CCN(CC(F)(F)F)CC2)no1.
What is the InChIKey of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is AEEYRNPAESIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)7-17-3-1-8(2-4-17)5-9-6-10(11(18)19)20-16-9/h6,8H,1-5,7H2,(H,18,19).
What are the key properties of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid?
3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 162444832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).