2-(2-acetyl-5-fluorophenoxy)butanenitrile

C12H12FNO2 — CID 63067645

IUPAC2-(2-acetyl-5-fluorophenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc(F)ccc1C(C)=O
InChIInChI=1S/C12H12FNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,10H,3H2,1-2H3
InChIKeyOSDKYWZJOWDCIA-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.71
Rot. Bonds4

About 2-(2-acetyl-5-fluorophenoxy)butanenitrile

2-(2-acetyl-5-fluorophenoxy)butanenitrile (PubChem CID 63067645) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(2-acetyl-5-fluorophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(2-acetyl-5-fluorophenoxy)butanenitrile
PubChem CID63067645
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(2-acetyl-5-fluorophenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc(F)ccc1C(C)=O
InChIInChI=1S/C12H12FNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,10H,3H2,1-2H3
InChIKeyOSDKYWZJOWDCIA-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
CID 63067853
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
2-(2-acetyl-5-fluorophenoxy)-N,N-dimethylpropanamide
CID 55148420
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
1-[2-(ethoxymethoxy)-4-fluorophenyl]ethanone
CID 65369860
2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
CID 63066965
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077
2-(2-acetyl-5-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 63067650
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376
3-(1-cyanopropoxy)-6-methylpyridine-2-carboxylic acid
CID 79156849
4-(2-acetyl-5-fluorophenoxy)-N-methylbutanamide
CID 63891646

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-5-fluorophenoxy)butanenitrile?
The IUPAC name of 2-(2-acetyl-5-fluorophenoxy)butanenitrile (CID 63067645) is 2-(2-acetyl-5-fluorophenoxy)butanenitrile.
What is the SMILES notation for 2-(2-acetyl-5-fluorophenoxy)butanenitrile?
The canonical SMILES for 2-(2-acetyl-5-fluorophenoxy)butanenitrile is CCC(C#N)Oc1cc(F)ccc1C(C)=O.
What is the InChIKey of 2-(2-acetyl-5-fluorophenoxy)butanenitrile?
The InChIKey is OSDKYWZJOWDCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,10H,3H2,1-2H3.
What are the key properties of 2-(2-acetyl-5-fluorophenoxy)butanenitrile?
2-(2-acetyl-5-fluorophenoxy)butanenitrile has a molecular weight of 221.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5-fluorophenoxy)butanenitrile is sourced from PubChem (CID 63067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).