2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile

C16H11FN2O2 — CID 106788587

IUPAC2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
SMILESCOc1cc(COc2cccc(F)c2C#N)ccc1C#N
InChIInChI=1S/C16H11FN2O2/c1-20-16-7-11(5-6-12(16)8-18)10-21-15-4-2-3-14(17)13(15)9-19/h2-7H,10H2,1H3
InChIKeyCCVZOAOBKSXDRE-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.16
Rot. Bonds4

About 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile

2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile (PubChem CID 106788587) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
PubChem CID106788587
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
SMILESCOc1cc(COc2cccc(F)c2C#N)ccc1C#N
InChIInChI=1S/C16H11FN2O2/c1-20-16-7-11(5-6-12(16)8-18)10-21-15-4-2-3-14(17)13(15)9-19/h2-7H,10H2,1H3
InChIKeyCCVZOAOBKSXDRE-UHFFFAOYSA-N
XLogP3.16
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
2-fluoro-6-[(4-nitrophenyl)methoxy]benzonitrile
CID 79015665
4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
CID 106792150
2-fluoro-6-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile
CID 18525684
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
CID 69356379

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile (CID 106788587) is 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile is COc1cc(COc2cccc(F)c2C#N)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile?
The InChIKey is CCVZOAOBKSXDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c1-20-16-7-11(5-6-12(16)8-18)10-21-15-4-2-3-14(17)13(15)9-19/h2-7H,10H2,1H3.
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile?
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 106788587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).