3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile

C16H11FN2O — CID 103760048

IUPAC3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H11FN2O/c1-11-2-3-12(8-18)6-16(11)20-10-14-7-15(17)5-4-13(14)9-19/h2-7H,10H2,1H3
InChIKeyJNELMCWTOYKFLT-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.46
Rot. Bonds3

About 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile

3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile (PubChem CID 103760048) has the molecular formula C16H11FN2O and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
PubChem CID103760048
Molecular FormulaC16H11FN2O
Molecular Weight266.28 g/mol
Exact Mass266.09
IUPAC Name3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H11FN2O/c1-11-2-3-12(8-18)6-16(11)20-10-14-7-15(17)5-4-13(14)9-19/h2-7H,10H2,1H3
InChIKeyJNELMCWTOYKFLT-UHFFFAOYSA-N
XLogP3.46
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902701
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107660168

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile (CID 103760048) is 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCc1cc(F)ccc1C#N.
What is the InChIKey of 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile?
The InChIKey is JNELMCWTOYKFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O/c1-11-2-3-12(8-18)6-16(11)20-10-14-7-15(17)5-4-13(14)9-19/h2-7H,10H2,1H3.
What are the key properties of 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile?
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile has a molecular weight of 266.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 103760048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).