4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile

C14H16FNO2 — CID 79035303

IUPAC4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(=O)c1cc(F)ccc1OCCC(C)(C)C#N
InChIInChI=1S/C14H16FNO2/c1-10(17)12-8-11(15)4-5-13(12)18-7-6-14(2,3)9-16/h4-5,8H,6-7H2,1-3H3
InChIKeyIOLWNHCXPUZBBL-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.35
Rot. Bonds5

About 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile

4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 79035303) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
PubChem CID79035303
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(=O)c1cc(F)ccc1OCCC(C)(C)C#N
InChIInChI=1S/C14H16FNO2/c1-10(17)12-8-11(15)4-5-13(12)18-7-6-14(2,3)9-16/h4-5,8H,6-7H2,1-3H3
InChIKeyIOLWNHCXPUZBBL-UHFFFAOYSA-N
XLogP3.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
1-[5-fluoro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]ethanone
CID 112787668
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
1-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]ethanone
CID 112769767
1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278
4-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 65247062
1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanone
CID 29003149
1-[2-[2-(4-bromophenoxy)ethoxy]-5-fluorophenyl]ethanone
CID 78906384

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile (CID 79035303) is 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile is CC(=O)c1cc(F)ccc1OCCC(C)(C)C#N.
What is the InChIKey of 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is IOLWNHCXPUZBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(17)12-8-11(15)4-5-13(12)18-7-6-14(2,3)9-16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile?
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 249.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79035303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).