2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile

C16H11FN2O2 — CID 103577959

IUPAC2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
SMILESCOc1cc(C#N)cc(OCc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H11FN2O2/c1-20-15-4-11(8-18)5-16(7-15)21-10-13-6-14(17)3-2-12(13)9-19/h2-7H,10H2,1H3
InChIKeyDLWTXYPOQXPWIB-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.16
Rot. Bonds4

About 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile

2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 103577959) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID103577959
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
SMILESCOc1cc(C#N)cc(OCc2cc(F)ccc2C#N)c1
InChIInChI=1S/C16H11FN2O2/c1-20-15-4-11(8-18)5-16(7-15)21-10-13-6-14(17)3-2-12(13)9-19/h2-7H,10H2,1H3
InChIKeyDLWTXYPOQXPWIB-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-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902677
4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902757
4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
CID 107906027
3-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103567000
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile (CID 103577959) is 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile is COc1cc(C#N)cc(OCc2cc(F)ccc2C#N)c1.
What is the InChIKey of 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is DLWTXYPOQXPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c1-20-15-4-11(8-18)5-16(7-15)21-10-13-6-14(17)3-2-12(13)9-19/h2-7H,10H2,1H3.
What are the key properties of 2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile?
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-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-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).