2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile

C16H14FNO2 — CID 107882453

IUPAC2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cccc(CO)c1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H14FNO2/c1-11-3-2-4-13(9-19)16(11)20-10-12-5-6-15(17)14(7-12)8-18/h2-7,19H,9-10H2,1H3
InChIKeyXDLYOGULQHKIMY-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.08
Rot. Bonds4

About 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile

2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile (PubChem CID 107882453) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
PubChem CID107882453
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cccc(CO)c1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H14FNO2/c1-11-3-2-4-13(9-19)16(11)20-10-12-5-6-15(17)14(7-12)8-18/h2-7,19H,9-10H2,1H3
InChIKeyXDLYOGULQHKIMY-UHFFFAOYSA-N
XLogP3.08
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methylphenyl]methanol
CID 115956147
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107879775
2-fluoro-5-[[4-fluoro-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882495
5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
CID 107107572
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
[3-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 112612722

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile (CID 107882453) is 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile is Cc1cccc(CO)c1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile?
The InChIKey is XDLYOGULQHKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-11-3-2-4-13(9-19)16(11)20-10-12-5-6-15(17)14(7-12)8-18/h2-7,19H,9-10H2,1H3.
What are the key properties of 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile?
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile has a molecular weight of 271.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 107882453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).