4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile

C18H15FN2O2 — CID 58258175

IUPAC4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile
SMILESCOc1cc(OC)c(F)c(C(C#N)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H15FN2O2/c1-22-15-8-16(18(19)17(9-15)23-2)14(11-21)7-12-3-5-13(10-20)6-4-12/h3-6,8-9,14H,7H2,1-2H3
InChIKeyKEWYVAYSIYTPMC-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.56
Rot. Bonds5

About 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile

4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile (PubChem CID 58258175) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile
PubChem CID58258175
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile
SMILESCOc1cc(OC)c(F)c(C(C#N)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H15FN2O2/c1-22-15-8-16(18(19)17(9-15)23-2)14(11-21)7-12-3-5-13(10-20)6-4-12/h3-6,8-9,14H,7H2,1-2H3
InChIKeyKEWYVAYSIYTPMC-UHFFFAOYSA-N
XLogP3.56
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)propanenitrile
CID 82092833
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
1-(2-fluoro-3,5-dimethoxyphenyl)ethanol
CID 117289259
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951
2-(2-methoxyphenyl)-3-pyridin-4-ylpropanenitrile
CID 82084081
4-methoxy(13C)benzonitrile
CID 175991125

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile?
The IUPAC name of 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile (CID 58258175) is 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile is COc1cc(OC)c(F)c(C(C#N)Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile?
The InChIKey is KEWYVAYSIYTPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-22-15-8-16(18(19)17(9-15)23-2)14(11-21)7-12-3-5-13(10-20)6-4-12/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile?
4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile has a molecular weight of 310.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile is sourced from PubChem (CID 58258175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).