3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile

C29H48FNO2 — CID 168831287

IUPAC3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](CO)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C29H48FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(24-32)33-25-27-20-26(23-31)21-28(30)22-27/h20-22,29,32H,2-19,24-25H2,1H3/t29-/m0/s1
InChIKeyWJKWVZOQUFFNHV-LJAQVGFWSA-N
MW461.71 g/mol
LogP8.62
Rot. Bonds22

About 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile

3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile (PubChem CID 168831287) has the molecular formula C29H48FNO2 and a molecular weight of 461.71 g/mol. Its IUPAC name is 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
PubChem CID168831287
Molecular FormulaC29H48FNO2
Molecular Weight461.71 g/mol
Exact Mass461.37
IUPAC Name3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](CO)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C29H48FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(24-32)33-25-27-20-26(23-31)21-28(30)22-27/h20-22,29,32H,2-19,24-25H2,1H3/t29-/m0/s1
InChIKeyWJKWVZOQUFFNHV-LJAQVGFWSA-N
XLogP8.62
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.71
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
CID 175858462
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
CID 167477962
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
CID 167477773
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
N-(aminomethylidene)-N'-[2-cyano-4-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]phenyl]methanimidamide
CID 167477527
[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
CID 167477451
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile (CID 168831287) is 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile is CCCCCCCCCCCCCCCCCCC[C@@H](CO)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile?
The InChIKey is WJKWVZOQUFFNHV-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H48FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(24-32)33-25-27-20-26(23-31)21-28(30)22-27/h20-22,29,32H,2-19,24-25H2,1H3/t29-/m0/s1.
What are the key properties of 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile?
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile has a molecular weight of 461.71 g/mol, XLogP of 8.62, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 168831287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).