1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one

C8H10F3NO — CID 130767175

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC=CCC1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)6-7(13)12-4-2-1-3-5-12/h1-2H,3-6H2
InChIKeyDIOQMGQGMDFUPZ-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.73
Rot. Bonds1

About 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one

1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 130767175) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
PubChem CID130767175
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC=CCC1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)6-7(13)12-4-2-1-3-5-12/h1-2H,3-6H2
InChIKeyDIOQMGQGMDFUPZ-UHFFFAOYSA-N
XLogP1.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.73
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

Ethanone, 1-(1,2,5,6-tetrahydro-trans-2,6-diallyl-1-pyridyl)-2,2,2-trifluoro-
CID 612643
1-[(2S,6S)-2,6-di(prop-2-en-1-yl)-3,6-dihydropyridin-1(2H)-yl]-2,2,2-trifluoroethanone
CID 17385721
1-Butyryl-1,2,3,6-tetrahydropyridine
CID 579185
1-(3,6-Dihydropyridin-1(2h)-yl)ethanone
CID 279717
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
N-ethynyl-2,2,2-trifluoro-N-[(3E)-hexa-3,5-dienyl]acetamide
CID 134894148
2,3,3,3-tetrafluoro-N,N-bis(prop-2-enyl)propanamide
CID 88390841
1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
CID 90743072
1,3-Difluoro-2,5-dihydropyridin-6-one
CID 91807747
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one (CID 130767175) is 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is DIOQMGQGMDFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c9-8(10,11)6-7(13)12-4-2-1-3-5-12/h1-2H,3-6H2.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 193.17 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 130767175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).