4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile

C17H14FNO2 — CID 155087147

IUPAC4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
SMILESCCC(=O)c1ccc(OCc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C17H14FNO2/c1-2-16(20)14-7-8-17(15(18)9-14)21-11-13-5-3-12(10-19)4-6-13/h3-9H,2,11H2,1H3
InChIKeyPFYRTZBAYJJPDS-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.87
Rot. Bonds5

About 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile

4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile (PubChem CID 155087147) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
PubChem CID155087147
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
SMILESCCC(=O)c1ccc(OCc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C17H14FNO2/c1-2-16(20)14-7-8-17(15(18)9-14)21-11-13-5-3-12(10-19)4-6-13/h3-9H,2,11H2,1H3
InChIKeyPFYRTZBAYJJPDS-UHFFFAOYSA-N
XLogP3.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
CID 155087139
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
4-[(2-fluoro-4-formylphenoxy)methyl]benzonitrile
CID 113338138
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
CID 116919053
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
CID 90051551
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile (CID 155087147) is 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile is CCC(=O)c1ccc(OCc2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile?
The InChIKey is PFYRTZBAYJJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-2-16(20)14-7-8-17(15(18)9-14)21-11-13-5-3-12(10-19)4-6-13/h3-9H,2,11H2,1H3.
What are the key properties of 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile?
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 155087147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).