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

C7H8F3NO — CID 90743072

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC=CCC1)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-2H,3-5H2
InChIKeyXRYRSAOZSWQCFO-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.34
Rot. Bonds

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

1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 90743072) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
PubChem CID90743072
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC=CCC1)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-2H,3-5H2
InChIKeyXRYRSAOZSWQCFO-UHFFFAOYSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone (CID 90743072) is 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone is O=C(N1CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is XRYRSAOZSWQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-2H,3-5H2.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone?
1-(3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 179.14 g/mol, XLogP of 1.34, 0 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)-2,2,2-trifluoroethanone is sourced from PubChem (CID 90743072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).