1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one

C10H14F3NO — CID 162596977

IUPAC1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESCCC1=CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO/c1-2-8-3-5-14(6-4-8)9(15)7-10(11,12)13/h3H,2,4-7H2,1H3
InChIKeyVNVZIAGXVJBEKB-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.51
Rot. Bonds2

About 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one

1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 162596977) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
PubChem CID162596977
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
SMILESCCC1=CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO/c1-2-8-3-5-14(6-4-8)9(15)7-10(11,12)13/h3H,2,4-7H2,1H3
InChIKeyVNVZIAGXVJBEKB-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-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one (CID 162596977) is 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one is CCC1=CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is VNVZIAGXVJBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-2-8-3-5-14(6-4-8)9(15)7-10(11,12)13/h3H,2,4-7H2,1H3.
What are the key properties of 1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one?
1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-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-ethyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 162596977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).