4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid

C12H13F3N2O3 — CID 115292205

IUPAC4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ncccc2C(F)(F)F)CCOCC1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)8-2-1-5-16-9(8)17-11(10(18)19)3-6-20-7-4-11/h1-2,5H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyCMKPPCVIDIJMQR-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.15
Rot. Bonds3

About 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid

4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (PubChem CID 115292205) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
PubChem CID115292205
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ncccc2C(F)(F)F)CCOCC1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)8-2-1-5-16-9(8)17-11(10(18)19)3-6-20-7-4-11/h1-2,5H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyCMKPPCVIDIJMQR-UHFFFAOYSA-N
XLogP2.15
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (CID 115292205) is 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is O=C(O)C1(Nc2ncccc2C(F)(F)F)CCOCC1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The InChIKey is CMKPPCVIDIJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)8-2-1-5-16-9(8)17-11(10(18)19)3-6-20-7-4-11/h1-2,5H,3-4,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).