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

C10H14F3NO — CID 115772125

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO/c1-2-3-9(15)14-6-4-8(5-7-14)10(11,12)13/h4H,2-3,5-7H2,1H3
InChIKeyFFQQRAUOLHNCNQ-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.51
Rot. Bonds2

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

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 115772125) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID115772125
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO/c1-2-3-9(15)14-6-4-8(5-7-14)10(11,12)13/h4H,2-3,5-7H2,1H3
InChIKeyFFQQRAUOLHNCNQ-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Butyryl-1,2,3,6-tetrahydropyridine
CID 579185
1-(5-Ethenyl-1,2,3,6-tetrahydropyridin-1-yl)-2,2,2-trifluoroethan-1-one
CID 86093580
2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
CID 114393287
(Z)-N,N-dibutyl-2-(trifluoromethyl)hex-2-enamide
CID 15399687
(2Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)penta-2,4-dienamide
CID 15399691
(Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)pent-2-enamide
CID 15399695
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
CID 71114237
2,2,2-trifluoro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316942
2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 115768355
1-(3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 117950859
3,3-difluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butane-1,2-dione
CID 118500400

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 115772125) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CCCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is FFQQRAUOLHNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-2-3-9(15)14-6-4-8(5-7-14)10(11,12)13/h4H,2-3,5-7H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 115772125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).