trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C8H10F3NO2 — CID 71114358

IUPACtrifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c1-6-2-4-12(5-3-6)7(13)14-8(9,10)11/h2H,3-5H2,1H3
InChIKeyBQKCZDHWHRIIFV-UHFFFAOYSA-N
MW209.17 g/mol
LogP2.29
Rot. Bonds

About trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71114358) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71114358
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Nametrifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c1-6-2-4-12(5-3-6)7(13)14-8(9,10)11/h2H,3-5H2,1H3
InChIKeyBQKCZDHWHRIIFV-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trifluoromethyl 4-methyl-3,6-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 trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71114358) is trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OC(F)(F)F)CC1.
What is the InChIKey of trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BQKCZDHWHRIIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-6-2-4-12(5-3-6)7(13)14-8(9,10)11/h2H,3-5H2,1H3.
What are the key properties of trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 209.17 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71114358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).