5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile

C18H23FN2O2 — CID 122140204

IUPAC5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCCOC1CC(NCc2ccc(F)c(C#N)c2)C12CCOCC2
InChIInChI=1S/C18H23FN2O2/c1-2-23-17-10-16(18(17)5-7-22-8-6-18)21-12-13-3-4-15(19)14(9-13)11-20/h3-4,9,16-17,21H,2,5-8,10,12H2,1H3
InChIKeyKIOLJPYDTPCSAV-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.76
Rot. Bonds5

About 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile

5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 122140204) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile
PubChem CID122140204
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCCOC1CC(NCc2ccc(F)c(C#N)c2)C12CCOCC2
InChIInChI=1S/C18H23FN2O2/c1-2-23-17-10-16(18(17)5-7-22-8-6-18)21-12-13-3-4-15(19)14(9-13)11-20/h3-4,9,16-17,21H,2,5-8,10,12H2,1H3
InChIKeyKIOLJPYDTPCSAV-UHFFFAOYSA-N
XLogP2.76
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile (CID 122140204) is 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile is CCOC1CC(NCc2ccc(F)c(C#N)c2)C12CCOCC2.
What is the InChIKey of 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is KIOLJPYDTPCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-2-23-17-10-16(18(17)5-7-22-8-6-18)21-12-13-3-4-15(19)14(9-13)11-20/h3-4,9,16-17,21H,2,5-8,10,12H2,1H3.
What are the key properties of 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile?
5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 318.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 122140204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).