2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate

C11H13F3N2O2 — CID 113323737

IUPAC2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
SMILESCC(C)Nc1cccc(C(=O)OCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O2/c1-7(2)15-9-5-3-4-8(16-9)10(17)18-6-11(12,13)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyQMCVRVWDDUGMKR-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.62
Rot. Bonds4

About 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate

2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate (PubChem CID 113323737) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
PubChem CID113323737
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
SMILESCC(C)Nc1cccc(C(=O)OCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O2/c1-7(2)15-9-5-3-4-8(16-9)10(17)18-6-11(12,13)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyQMCVRVWDDUGMKR-UHFFFAOYSA-N
XLogP2.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498670
2-cyclobutylethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 106205643
6-[1-(2,2,2-trifluoroethoxy)propan-2-ylamino]pyridine-2-carboxylic acid
CID 122047939
2-piperidin-1-ylethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498736
(4-fluorophenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498727
(2-ethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498775
oxan-2-ylmethyl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498619
(3,5-dimethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498721
(3-ethylphenyl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 115498680
6-[[(2S)-butan-2-yl]amino]pyridine-2-carboxamide
CID 123938192
oxolan-3-yl 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 113323755
(1-propan-2-ylpyrazol-4-yl) 6-(propan-2-ylamino)pyridine-2-carboxylate
CID 116803064

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate (CID 113323737) is 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate is CC(C)Nc1cccc(C(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate?
The InChIKey is QMCVRVWDDUGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-7(2)15-9-5-3-4-8(16-9)10(17)18-6-11(12,13)14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate?
2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-(propan-2-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 113323737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).