4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile

C16H12FNO2 — CID 91863386

IUPAC4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1F
InChIInChI=1S/C16H12FNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-4-2-12(9-18)3-5-13/h2-8H,10H2,1H3
InChIKeyVJZMROUCQFGVSQ-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.48
Rot. Bonds4

About 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile

4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile (PubChem CID 91863386) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
PubChem CID91863386
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1F
InChIInChI=1S/C16H12FNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-4-2-12(9-18)3-5-13/h2-8H,10H2,1H3
InChIKeyVJZMROUCQFGVSQ-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

4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
1-[2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113232754
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile (CID 91863386) is 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile is CC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile?
The InChIKey is VJZMROUCQFGVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-11(19)15-7-6-14(8-16(15)17)20-10-13-4-2-12(9-18)3-5-13/h2-8H,10H2,1H3.
What are the key properties of 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile?
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile 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 4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 91863386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).