ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate

C10H12F3NO3 — CID 114490493

IUPACethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO3/c1-2-17-9(16)8(15)14-5-3-7(4-6-14)10(11,12)13/h3H,2,4-6H2,1H3
InChIKeyHEXVDWDUWCXPJG-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.27
Rot. Bonds1

About ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate

ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 114490493) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
PubChem CID114490493
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO3/c1-2-17-9(16)8(15)14-5-3-7(4-6-14)10(11,12)13/h3H,2,4-6H2,1H3
InChIKeyHEXVDWDUWCXPJG-UHFFFAOYSA-N
XLogP1.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-[butyl-[(Z,2E)-2-ethylidene-3-methylhex-3-enyl]amino]-2-oxoacetate
CID 169111012
2,2,2-Trifluoroethyl 2-[cyclohexa-1,5-dien-1-ylmethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169111918
2,2,2-trifluoroethyl 2-[[(2R)-3-methylbut-3-en-2-yl]-(2-methylpropyl)amino]-2-oxoacetate
CID 169114674
2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 104768753
2-(2-methoxyethoxy)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339661
2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339667
2-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]acetic acid
CID 114489709
methyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 114490496
2-ethoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772131
2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772137
2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772194
2-propan-2-yloxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 114490493) is ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate is CCOC(=O)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
The InChIKey is HEXVDWDUWCXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-2-17-9(16)8(15)14-5-3-7(4-6-14)10(11,12)13/h3H,2,4-6H2,1H3.
What are the key properties of ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate?
ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 251.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 114490493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).