ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

C14H14F3NO2 — CID 143821213

IUPACethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cc(F)c(F)cc2F)CCNC1
InChIInChI=1S/C14H14F3NO2/c1-2-20-14(19)10-7-18-4-3-8(10)9-5-12(16)13(17)6-11(9)15/h5-6,18H,2-4,7H2,1H3
InChIKeyAAIZFPDLDGHPJV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.41
Rot. Bonds3

About ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate

ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 143821213) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID143821213
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Nameethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cc(F)c(F)cc2F)CCNC1
InChIInChI=1S/C14H14F3NO2/c1-2-20-14(19)10-7-18-4-3-8(10)9-5-12(16)13(17)6-11(9)15/h5-6,18H,2-4,7H2,1H3
InChIKeyAAIZFPDLDGHPJV-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 143821213) is ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is CCOC(=O)C1=C(c2cc(F)c(F)cc2F)CCNC1.
What is the InChIKey of ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is AAIZFPDLDGHPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-2-20-14(19)10-7-18-4-3-8(10)9-5-12(16)13(17)6-11(9)15/h5-6,18H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate?
ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 285.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4,5-trifluorophenyl)-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 143821213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).