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

C15H17FN2O — CID 100684988

IUPAC3-[[[(2R)-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-/m1/s1
InChIKeyGYJSLYAZBBWDIG-CQSZACIVSA-N
MW260.31 g/mol
LogP2.82
Rot. Bonds4

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

3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile (PubChem CID 100684988) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
PubChem CID100684988
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-[[[(2R)-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-/m1/s1
InChIKeyGYJSLYAZBBWDIG-CQSZACIVSA-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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Related Compounds

3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 100684977
4-fluoro-3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716463
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 63682953
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 115746953
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile (CID 100684988) is 3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[[(2R)-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-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is GYJSLYAZBBWDIG-CQSZACIVSA-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-/m1/s1.
What are the key properties of 3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile?
3-[[[(2R)-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-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 100684988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).