ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate

C13H17F3N2O2 — CID 176614081

IUPACethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC)nc2n1CC[C@H](C(F)(F)F)C2
InChIInChI=1S/C13H17F3N2O2/c1-3-9-11(12(19)20-4-2)18-6-5-8(13(14,15)16)7-10(18)17-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyUDURHOBGPDHTNN-QMMMGPOBSA-N
MW290.29 g/mol
LogP2.75
Rot. Bonds3

About ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate

ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 176614081) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID176614081
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nameethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC)nc2n1CC[C@H](C(F)(F)F)C2
InChIInChI=1S/C13H17F3N2O2/c1-3-9-11(12(19)20-4-2)18-6-5-8(13(14,15)16)7-10(18)17-9/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyUDURHOBGPDHTNN-QMMMGPOBSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate (CID 176614081) is ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(CC)nc2n1CC[C@H](C(F)(F)F)C2.
What is the InChIKey of ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is UDURHOBGPDHTNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-3-9-11(12(19)20-4-2)18-6-5-8(13(14,15)16)7-10(18)17-9/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate?
ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-2-ethyl-7-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 176614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).