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

C11H16F3NO2 — CID 113339667

IUPAC2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCCOCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO2/c1-2-7-17-8-10(16)15-5-3-9(4-6-15)11(12,13)14/h3H,2,4-8H2,1H3
InChIKeyGLWCNKTXOOJQJF-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.13
Rot. Bonds4

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

2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 113339667) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID113339667
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCCOCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO2/c1-2-7-17-8-10(16)15-5-3-9(4-6-15)11(12,13)14/h3H,2,4-8H2,1H3
InChIKeyGLWCNKTXOOJQJF-UHFFFAOYSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
formaldehyde;methane;N-[(2R)-2-methylbutyl]-N-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 169111536
2-(3-methylazetidin-3-yl)oxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 102656652
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
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 107486969
2-(2-methoxyethoxy)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113339661
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

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 113339667) is 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCCOCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is GLWCNKTXOOJQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-2-7-17-8-10(16)15-5-3-9(4-6-15)11(12,13)14/h3H,2,4-8H2,1H3.
What are the key properties of 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 251.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 113339667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).