4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile

C19H18FNO2 — CID 155087139

IUPAC4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
SMILESCC(C)(C)C(=O)c1ccc(OCc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C19H18FNO2/c1-19(2,3)18(22)15-8-9-17(16(20)10-15)23-12-14-6-4-13(11-21)5-7-14/h4-10H,12H2,1-3H3
InChIKeyPMWXEEJJAGPKHR-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.51
Rot. Bonds4

About 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile

4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile (PubChem CID 155087139) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
PubChem CID155087139
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
SMILESCC(C)(C)C(=O)c1ccc(OCc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C19H18FNO2/c1-19(2,3)18(22)15-8-9-17(16(20)10-15)23-12-14-6-4-13(11-21)5-7-14/h4-10H,12H2,1-3H3
InChIKeyPMWXEEJJAGPKHR-UHFFFAOYSA-N
XLogP4.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-one
CID 159779846
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147
1-[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-one
CID 159779847
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
4-[(2-fluoro-4-formylphenoxy)methyl]benzonitrile
CID 113338138
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile (CID 155087139) is 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile is CC(C)(C)C(=O)c1ccc(OCc2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile?
The InChIKey is PMWXEEJJAGPKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-19(2,3)18(22)15-8-9-17(16(20)10-15)23-12-14-6-4-13(11-21)5-7-14/h4-10H,12H2,1-3H3.
What are the key properties of 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile?
4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile has a molecular weight of 311.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 155087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).