methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate

C13H14FNO2 — CID 105495997

IUPACmethyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCOC(=O)C1=CC(c2cccc(F)c2)NCC1
InChIInChI=1S/C13H14FNO2/c1-17-13(16)10-5-6-15-12(8-10)9-3-2-4-11(14)7-9/h2-4,7-8,12,15H,5-6H2,1H3
InChIKeyBBBIBTWVVOOYKC-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.96
Rot. Bonds2

About methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate

methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate (PubChem CID 105495997) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate
PubChem CID105495997
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Namemethyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCOC(=O)C1=CC(c2cccc(F)c2)NCC1
InChIInChI=1S/C13H14FNO2/c1-17-13(16)10-5-6-15-12(8-10)9-3-2-4-11(14)7-9/h2-4,7-8,12,15H,5-6H2,1H3
InChIKeyBBBIBTWVVOOYKC-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate?
The IUPAC name of methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate (CID 105495997) is methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate?
The canonical SMILES for methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate is COC(=O)C1=CC(c2cccc(F)c2)NCC1.
What is the InChIKey of methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate?
The InChIKey is BBBIBTWVVOOYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-17-13(16)10-5-6-15-12(8-10)9-3-2-4-11(14)7-9/h2-4,7-8,12,15H,5-6H2,1H3.
What are the key properties of methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate?
methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate is sourced from PubChem (CID 105495997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).