2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile

C16H14FNO — CID 107903218

IUPAC2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1cccc(C)c1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H14FNO/c1-11-4-3-5-12(2)16(11)19-10-14-8-15(17)7-6-13(14)9-18/h3-8H,10H2,1-2H3
InChIKeyFMTQINGEMWMSDA-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.89
Rot. Bonds3

About 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile

2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 107903218) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID107903218
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1cccc(C)c1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H14FNO/c1-11-4-3-5-12(2)16(11)19-10-14-8-15(17)7-6-13(14)9-18/h3-8H,10H2,1-2H3
InChIKeyFMTQINGEMWMSDA-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
CID 107906212
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107905939
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile (CID 107903218) is 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile is Cc1cccc(C)c1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is FMTQINGEMWMSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-11-4-3-5-12(2)16(11)19-10-14-8-15(17)7-6-13(14)9-18/h3-8H,10H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile?
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 255.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107903218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).