5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile

C16H12FNO2 — CID 103758764

IUPAC5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H12FNO2/c1-11(19)13-3-5-15(6-4-13)20-10-12-2-7-16(17)14(8-12)9-18/h2-8H,10H2,1H3
InChIKeyYONRTUHPLVWCTL-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.48
Rot. Bonds4

About 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile

5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 103758764) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID103758764
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C16H12FNO2/c1-11(19)13-3-5-15(6-4-13)20-10-12-2-7-16(17)14(8-12)9-18/h2-8H,10H2,1H3
InChIKeyYONRTUHPLVWCTL-UHFFFAOYSA-N
XLogP3.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
2-fluoro-5-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 107882405
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile (CID 103758764) is 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile is CC(=O)c1ccc(OCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is YONRTUHPLVWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-11(19)13-3-5-15(6-4-13)20-10-12-2-7-16(17)14(8-12)9-18/h2-8H,10H2,1H3.
What are the key properties of 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile?
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile has a molecular weight of 269.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103758764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).