5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile

C15H19FN2O — CID 96538852

IUPAC5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOC[C@@H]1CCCN(Cc2ccc(F)cc2C#N)C1
InChIInChI=1S/C15H19FN2O/c1-19-11-12-3-2-6-18(9-12)10-13-4-5-15(16)7-14(13)8-17/h4-5,7,12H,2-3,6,9-11H2,1H3/t12-/m1/s1
InChIKeyPUDMEYZUMOISQN-GFCCVEGCSA-N
MW262.33 g/mol
LogP2.56
Rot. Bonds4

About 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 96538852) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID96538852
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOC[C@@H]1CCCN(Cc2ccc(F)cc2C#N)C1
InChIInChI=1S/C15H19FN2O/c1-19-11-12-3-2-6-18(9-12)10-13-4-5-15(16)7-14(13)8-17/h4-5,7,12H,2-3,6,9-11H2,1H3/t12-/m1/s1
InChIKeyPUDMEYZUMOISQN-GFCCVEGCSA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Morpholinomethyl)benzonitrile
CID 3302213
2-{[4-(1-Hydroxyethyl)piperidin-1-yl]methyl}benzonitrile
CID 53193302
[8-(2,4-Difluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91922080
3-(Methoxymethyl)-1-(1-phenylethyl)piperidine
CID 56764597
4-{[4-(Methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]dec-8-yl]methyl}benzonitrile
CID 91922078
2-[(3-Methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
CID 110197971
2-((4-(Hydroxymethyl)piperidin-1-yl)methyl)benzonitrile
CID 43133165
4-[3-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-methylamino]propyl]oxane-4-carbonitrile
CID 124738366
(3S,4R)-4-(1-fluorohexa-1,2,3,4,5-pentaenyl)-3-(methoxymethyl)-1-[(1S)-1-phenylethyl]piperidine
CID 59922150
1-Benzyl-3-(trifluoromethoxymethyl)piperidine
CID 118182067
2-Fluoro-6-(piperidin-1-ylmethyl)benzonitrile
CID 134602564
2-[[3-(Difluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 141726608

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 96538852) is 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile is COC[C@@H]1CCCN(Cc2ccc(F)cc2C#N)C1.
What is the InChIKey of 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is PUDMEYZUMOISQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-19-11-12-3-2-6-18(9-12)10-13-4-5-15(16)7-14(13)8-17/h4-5,7,12H,2-3,6,9-11H2,1H3/t12-/m1/s1.
What are the key properties of 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3R)-3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 96538852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).