methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C9H10F3NO3 — CID 57345047

IUPACmethyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C(C(=O)C(F)(F)F)CCC1
InChIInChI=1S/C9H10F3NO3/c1-16-8(15)13-4-2-3-6(5-13)7(14)9(10,11)12/h5H,2-4H2,1H3
InChIKeyFRIWAWQSGQHMKL-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.86
Rot. Bonds1

About methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate

methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 57345047) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID57345047
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Namemethyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C(C(=O)C(F)(F)F)CCC1
InChIInChI=1S/C9H10F3NO3/c1-16-8(15)13-4-2-3-6(5-13)7(14)9(10,11)12/h5H,2-4H2,1H3
InChIKeyFRIWAWQSGQHMKL-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate 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 methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 57345047) is methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1C=C(C(=O)C(F)(F)F)CCC1.
What is the InChIKey of methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FRIWAWQSGQHMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-16-8(15)13-4-2-3-6(5-13)7(14)9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 57345047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).