ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C17H18F3NO2 — CID 54204688

IUPACethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO2/c1-4-23-16(22)15-11(3)21-10(2)9-13(15)12-7-5-6-8-14(12)17(18,19)20/h5-8,13H,4,9H2,1-3H3
InChIKeyPRRFIOITFGWDBF-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.49
Rot. Bonds3

About ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 54204688) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID54204688
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Nameethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO2/c1-4-23-16(22)15-11(3)21-10(2)9-13(15)12-7-5-6-8-14(12)17(18,19)20/h5-8,13H,4,9H2,1-3H3
InChIKeyPRRFIOITFGWDBF-UHFFFAOYSA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 54204688) is ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N=C(C)CC1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PRRFIOITFGWDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-11(3)21-10(2)9-13(15)12-7-5-6-8-14(12)17(18,19)20/h5-8,13H,4,9H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54204688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).