3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile

C28H46FNO — CID 175546311

IUPAC3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC(C)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C28H46FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(2)31-24-27-20-26(23-30)21-28(29)22-27/h20-22,25H,3-19,24H2,1-2H3
InChIKeyZDXVNBOCCWQFPT-UHFFFAOYSA-N
MW431.68 g/mol
LogP9.25
Rot. Bonds20

About 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile

3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile (PubChem CID 175546311) has the molecular formula C28H46FNO and a molecular weight of 431.68 g/mol. Its IUPAC name is 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
PubChem CID175546311
Molecular FormulaC28H46FNO
Molecular Weight431.68 g/mol
Exact Mass431.36
IUPAC Name3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC(C)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C28H46FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(2)31-24-27-20-26(23-30)21-28(29)22-27/h20-22,25H,3-19,24H2,1-2H3
InChIKeyZDXVNBOCCWQFPT-UHFFFAOYSA-N
XLogP9.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.68
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175546188
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid
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2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
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3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
CID 175858462
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
CID 167477962
1-(butan-2-yloxymethyl)-3,5-difluorobenzene
CID 169144381
3-(2-ethoxypropylamino)-5-fluorobenzonitrile
CID 102817349
2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
CID 63457034

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile (CID 175546311) is 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile is CCCCCCCCCCCCCCCCCCC(C)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile?
The InChIKey is ZDXVNBOCCWQFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(2)31-24-27-20-26(23-30)21-28(29)22-27/h20-22,25H,3-19,24H2,1-2H3.
What are the key properties of 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile?
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile has a molecular weight of 431.68 g/mol, XLogP of 9.25, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 175546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).