2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C9H12F3NO2 — CID 115772137

IUPAC2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-15-6-8(14)13-4-2-7(3-5-13)9(10,11)12/h2H,3-6H2,1H3
InChIKeyLKTDSZKKMLLSHI-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.35
Rot. Bonds2

About 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 115772137) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID115772137
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO2/c1-15-6-8(14)13-4-2-7(3-5-13)9(10,11)12/h2H,3-6H2,1H3
InChIKeyLKTDSZKKMLLSHI-UHFFFAOYSA-N
XLogP1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;methane;N-[(2R)-2-methylbutyl]-N-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 169111536
2-methoxy-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 103856136
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 104954982
3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 106113964
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-aminoethoxy)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489822
ethyl 2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 114490493
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]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 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 115772137) is 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is COCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is LKTDSZKKMLLSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-15-6-8(14)13-4-2-7(3-5-13)9(10,11)12/h2H,3-6H2,1H3.
What are the key properties of 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 223.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 115772137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).