2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one

C9H13F3N2O — CID 114408951

IUPAC2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)N1CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-8(13,9(10,11)12)7(15)14-5-3-2-4-6-14/h2-3H,4-6,13H2,1H3
InChIKeyTWMQVSRADQZBJQ-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.05
Rot. Bonds1

About 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one

2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 114408951) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID114408951
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)N1CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-8(13,9(10,11)12)7(15)14-5-3-2-4-6-14/h2-3H,4-6,13H2,1H3
InChIKeyTWMQVSRADQZBJQ-UHFFFAOYSA-N
XLogP1.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-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 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one (CID 114408951) is 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one is CC(N)(C(=O)N1CC=CCC1)C(F)(F)F.
What is the InChIKey of 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is TWMQVSRADQZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(13,9(10,11)12)7(15)14-5-3-2-4-6-14/h2-3H,4-6,13H2,1H3.
What are the key properties of 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 222.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 114408951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).