4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile

C15H9F2NO2 — CID 43612525

IUPAC4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H9F2NO2/c16-13-6-5-12(7-14(13)17)20-9-15(19)11-3-1-10(8-18)2-4-11/h1-7H,9H2
InChIKeyHMSTWUQTSKDYKI-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.10
Rot. Bonds4

About 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile

4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile (PubChem CID 43612525) has the molecular formula C15H9F2NO2 and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
PubChem CID43612525
Molecular FormulaC15H9F2NO2
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H9F2NO2/c16-13-6-5-12(7-14(13)17)20-9-15(19)11-3-1-10(8-18)2-4-11/h1-7H,9H2
InChIKeyHMSTWUQTSKDYKI-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522
2-(3,4-difluorophenoxy)-1-(4-methylphenyl)ethanone
CID 43612523
1-(4-bromophenyl)-2-(3,4-difluorophenoxy)ethanone
CID 43612513
2-(3,4-difluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43612503
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
2-(3,4-difluorophenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43612507
4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
4-[2-(3-chlorophenyl)-2-oxoethoxy]-2-fluorobenzonitrile
CID 78952755
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]benzonitrile
CID 7818712
1-(3,4-difluorophenyl)-2-[4-(2-hydroxyethyl)phenoxy]ethanone
CID 107709229
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile (CID 43612525) is 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile is N#Cc1ccc(C(=O)COc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile?
The InChIKey is HMSTWUQTSKDYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO2/c16-13-6-5-12(7-14(13)17)20-9-15(19)11-3-1-10(8-18)2-4-11/h1-7H,9H2.
What are the key properties of 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile?
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile has a molecular weight of 273.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile is sourced from PubChem (CID 43612525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).