3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile

C21H16FNO — CID 70306985

IUPAC3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
SMILESCCOc1cccc(-c2c(F)cccc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C21H16FNO/c1-2-24-18-9-4-8-17(13-18)21-19(10-5-11-20(21)22)16-7-3-6-15(12-16)14-23/h3-13H,2H2,1H3
InChIKeyFFCONFMUTAGEQL-UHFFFAOYSA-N
MW317.36 g/mol
LogP5.43
Rot. Bonds4

About 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile

3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile (PubChem CID 70306985) has the molecular formula C21H16FNO and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
PubChem CID70306985
Molecular FormulaC21H16FNO
Molecular Weight317.36 g/mol
Exact Mass317.12
IUPAC Name3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
SMILESCCOc1cccc(-c2c(F)cccc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C21H16FNO/c1-2-24-18-9-4-8-17(13-18)21-19(10-5-11-20(21)22)16-7-3-6-15(12-16)14-23/h3-13H,2H2,1H3
InChIKeyFFCONFMUTAGEQL-UHFFFAOYSA-N
XLogP5.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-difluorophenyl)benzonitrile
CID 83810039
2-(3-ethoxyphenyl)-6-fluoroaniline
CID 107602864
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
CID 58049401
3-[2-fluoro-3-(2-fluorophenyl)-4-methylphenyl]benzonitrile
CID 173035593
3-(2,4-difluoro-3-pyridinyl)benzonitrile
CID 68537562
3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
CID 56997957
3-(3-methoxyphenyl)benzonitrile
CID 4189594
2-(3-ethoxyphenyl)aniline
CID 57482711
CID 88533014
CID 88533014
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 43231297

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile?
The IUPAC name of 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile (CID 70306985) is 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile is CCOc1cccc(-c2c(F)cccc2-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile?
The InChIKey is FFCONFMUTAGEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO/c1-2-24-18-9-4-8-17(13-18)21-19(10-5-11-20(21)22)16-7-3-6-15(12-16)14-23/h3-13H,2H2,1H3.
What are the key properties of 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile?
3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile has a molecular weight of 317.36 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 70306985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).