1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone

C9H12F3NO — CID 131186243

IUPAC1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1=C(C)CN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO/c1-6-3-4-13(5-7(6)2)8(14)9(10,11)12/h3-5H2,1-2H3
InChIKeyJRQKPMDMTHHDMD-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.12
Rot. Bonds

About 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone

1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 131186243) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
PubChem CID131186243
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1=C(C)CN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO/c1-6-3-4-13(5-7(6)2)8(14)9(10,11)12/h3-5H2,1-2H3
InChIKeyJRQKPMDMTHHDMD-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
N,N-dibutyl-3-ethyl-2-(trifluoromethyl)pent-2-enamide
CID 10518823
(E)-N,N-diethyl-3,4,5,5,5-pentafluoro-2-(trifluoromethyl)pent-3-enamide
CID 23266375
(E)-N,N-diethyl-3,4,5,5,5-pentafluoro-2-(trifluoromethyl)pent-2-enamide
CID 23266376
(Z)-N,N-diethyl-3,4,5,5,5-pentafluoro-2-(trifluoromethyl)pent-2-enamide
CID 23266377
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
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
1-[4-(1,1,1-Trifluorobutan-2-ylidene)piperidin-1-yl]ethanone
CID 126758348
2-fluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 137535247
ethane;3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 144802145

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone (CID 131186243) is 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone is CC1=C(C)CN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is JRQKPMDMTHHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-6-3-4-13(5-7(6)2)8(14)9(10,11)12/h3-5H2,1-2H3.
What are the key properties of 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 207.19 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 131186243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).