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

C43H52FNO2 — CID 167477808

IUPAC3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C43H52FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-42(46-34-37-30-36(33-45)31-41(44)32-37)35-47-43(38-23-16-13-17-24-38,39-25-18-14-19-26-39)40-27-20-15-21-28-40/h13-21,23-28,30-32,42H,2-12,22,29,34-35H2,1H3/t42-/m0/s1
InChIKeyYJLAEFVNGKJBHQ-WBCKFURZSA-N
MW633.89 g/mol
LogP11.68
Rot. Bonds22

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

3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile (PubChem CID 167477808) has the molecular formula C43H52FNO2 and a molecular weight of 633.89 g/mol. Its IUPAC name is 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
PubChem CID167477808
Molecular FormulaC43H52FNO2
Molecular Weight633.89 g/mol
Exact Mass633.40
IUPAC Name3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C43H52FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-42(46-34-37-30-36(33-45)31-41(44)32-37)35-47-43(38-23-16-13-17-24-38,39-25-18-14-19-26-39)40-27-20-15-21-28-40/h13-21,23-28,30-32,42H,2-12,22,29,34-35H2,1H3/t42-/m0/s1
InChIKeyYJLAEFVNGKJBHQ-WBCKFURZSA-N
XLogP11.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.89
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831326
3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 175546275
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile
CID 168831274
(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate
CID 165061889
(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
CID 175858462
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
CID 167477451

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile (CID 167477808) is 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile is CCCCCCCCCCCCCC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile?
The InChIKey is YJLAEFVNGKJBHQ-WBCKFURZSA-N. The full InChI is InChI=1S/C43H52FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-42(46-34-37-30-36(33-45)31-41(44)32-37)35-47-43(38-23-16-13-17-24-38,39-25-18-14-19-26-39)40-27-20-15-21-28-40/h13-21,23-28,30-32,42H,2-12,22,29,34-35H2,1H3/t42-/m0/s1.
What are the key properties of 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile?
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile has a molecular weight of 633.89 g/mol, XLogP of 11.68, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 167477808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).