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

C10H14F3NO2 — CID 115772194

IUPAC2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOC(C)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO2/c1-7(16-2)9(15)14-5-3-8(4-6-14)10(11,12)13/h3,7H,4-6H2,1-2H3
InChIKeyLLCCQVREWHGBFP-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.74
Rot. Bonds2

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

2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 115772194) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID115772194
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCOC(C)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO2/c1-7(16-2)9(15)14-5-3-8(4-6-14)10(11,12)13/h3,7H,4-6H2,1-2H3
InChIKeyLLCCQVREWHGBFP-UHFFFAOYSA-N
XLogP1.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.74
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

2-hydroxy-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 103430573
2-methoxy-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 103856136
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]ethanone
CID 115772137
2-propan-2-yloxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115772197
2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 115968625

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 115772194) is 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COC(C)C(=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]propan-1-one?
The InChIKey is LLCCQVREWHGBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-7(16-2)9(15)14-5-3-8(4-6-14)10(11,12)13/h3,7H,4-6H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 237.22 g/mol, XLogP of 1.74, 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]propan-1-one is sourced from PubChem (CID 115772194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).