2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile

C16H14FNO3 — CID 107118572

IUPAC2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1ccc(CO)c(OCc2cccc(C#N)c2F)c1
InChIInChI=1S/C16H14FNO3/c1-20-14-6-5-12(9-19)15(7-14)21-10-13-4-2-3-11(8-18)16(13)17/h2-7,19H,9-10H2,1H3
InChIKeyUSMRIZBNFCCZCF-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.78
Rot. Bonds5

About 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile

2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile (PubChem CID 107118572) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile
PubChem CID107118572
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1ccc(CO)c(OCc2cccc(C#N)c2F)c1
InChIInChI=1S/C16H14FNO3/c1-20-14-6-5-12(9-19)15(7-14)21-10-13-4-2-3-11(8-18)16(13)17/h2-7,19H,9-10H2,1H3
InChIKeyUSMRIZBNFCCZCF-UHFFFAOYSA-N
XLogP2.78
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
methyl 2-[(2-cyanophenyl)methoxy]-4-methoxybenzoate
CID 26676915
2-[(2-cyanophenyl)methoxy]-4-methoxybenzamide
CID 18089225
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
CID 107118706
[2-(2,2-difluoroethoxy)-4-methoxyphenyl]methanol
CID 61269046
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-4-methoxyphenyl]methanol
CID 106264385

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile (CID 107118572) is 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile is COc1ccc(CO)c(OCc2cccc(C#N)c2F)c1.
What is the InChIKey of 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is USMRIZBNFCCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-20-14-6-5-12(9-19)15(7-14)21-10-13-4-2-3-11(8-18)16(13)17/h2-7,19H,9-10H2,1H3.
What are the key properties of 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile?
2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 287.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 107118572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).