ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate

C15H23FN2O2 — CID 176932758

IUPACethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
SMILESCCN.COC(=O)c1cc(F)cc(N2CCCCC2)c1
InChIInChI=1S/C13H16FNO2.C2H7N/c1-17-13(16)10-7-11(14)9-12(8-10)15-5-3-2-4-6-15;1-2-3/h7-9H,2-6H2,1H3;2-3H2,1H3
InChIKeyZAKKTRFWGRODMJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.57
Rot. Bonds2

About ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate

ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate (PubChem CID 176932758) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate.

Molecular Properties

Compound Nameethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
PubChem CID176932758
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Nameethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
SMILESCCN.COC(=O)c1cc(F)cc(N2CCCCC2)c1
InChIInChI=1S/C13H16FNO2.C2H7N/c1-17-13(16)10-7-11(14)9-12(8-10)15-5-3-2-4-6-15;1-2-3/h7-9H,2-6H2,1H3;2-3H2,1H3
InChIKeyZAKKTRFWGRODMJ-UHFFFAOYSA-N
XLogP2.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate?
The IUPAC name of ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate (CID 176932758) is ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate.
What is the SMILES notation for ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate?
The canonical SMILES for ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate is CCN.COC(=O)c1cc(F)cc(N2CCCCC2)c1.
What is the InChIKey of ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate?
The InChIKey is ZAKKTRFWGRODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2.C2H7N/c1-17-13(16)10-7-11(14)9-12(8-10)15-5-3-2-4-6-15;1-2-3/h7-9H,2-6H2,1H3;2-3H2,1H3.
What are the key properties of ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate?
ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate has a molecular weight of 282.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate is sourced from PubChem (CID 176932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).