3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile

C15H17FN2O — CID 100684977

IUPAC3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)C[C@@H]1CCC=CO1
InChIInChI=1S/C15H17FN2O/c1-18(11-14-4-2-3-7-19-14)10-13-8-12(9-17)5-6-15(13)16/h3,5-8,14H,2,4,10-11H2,1H3/t14-/m0/s1
InChIKeyGYJSLYAZBBWDIG-AWEZNQCLSA-N
MW260.31 g/mol
LogP2.82
Rot. Bonds4

About 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile

3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile (PubChem CID 100684977) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
PubChem CID100684977
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)C[C@@H]1CCC=CO1
InChIInChI=1S/C15H17FN2O/c1-18(11-14-4-2-3-7-19-14)10-13-8-12(9-17)5-6-15(13)16/h3,5-8,14H,2,4,10-11H2,1H3/t14-/m0/s1
InChIKeyGYJSLYAZBBWDIG-AWEZNQCLSA-N
XLogP2.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile (CID 100684977) is 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile is CN(Cc1cc(C#N)ccc1F)C[C@@H]1CCC=CO1.
What is the InChIKey of 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is GYJSLYAZBBWDIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-18(11-14-4-2-3-7-19-14)10-13-8-12(9-17)5-6-15(13)16/h3,5-8,14H,2,4,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 260.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 100684977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).