dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate

C14H18F3NO4 — CID 151273741

IUPACdimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(F)(F)F)C=C(C(=O)OC)C1CC(C)C
InChIInChI=1S/C14H18F3NO4/c1-8(2)5-9-10(12(19)21-3)6-18(14(15,16)17)7-11(9)13(20)22-4/h6-9H,5H2,1-4H3
InChIKeyNWXSBFNFJAKWFF-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.60
Rot. Bonds4

About dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 151273741) has the molecular formula C14H18F3NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID151273741
Molecular FormulaC14H18F3NO4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Namedimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C(F)(F)F)C=C(C(=O)OC)C1CC(C)C
InChIInChI=1S/C14H18F3NO4/c1-8(2)5-9-10(12(19)21-3)6-18(14(15,16)17)7-11(9)13(20)22-4/h6-9H,5H2,1-4H3
InChIKeyNWXSBFNFJAKWFF-UHFFFAOYSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate 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 dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate (CID 151273741) is dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C(F)(F)F)C=C(C(=O)OC)C1CC(C)C.
What is the InChIKey of dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is NWXSBFNFJAKWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4/c1-8(2)5-9-10(12(19)21-3)6-18(14(15,16)17)7-11(9)13(20)22-4/h6-9H,5H2,1-4H3.
What are the key properties of dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 321.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methylpropyl)-1-(trifluoromethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 151273741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).