2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile

C12H11F2NO2 — CID 116923745

IUPAC2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(F)c(OC)cc1F
InChIInChI=1S/C12H11F2NO2/c1-3-7(6-15)12(16)8-4-10(14)11(17-2)5-9(8)13/h4-5,7H,3H2,1-2H3
InChIKeyQPEXKKNFDOFAJF-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.71
Rot. Bonds4

About 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile

2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile (PubChem CID 116923745) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
PubChem CID116923745
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(F)c(OC)cc1F
InChIInChI=1S/C12H11F2NO2/c1-3-7(6-15)12(16)8-4-10(14)11(17-2)5-9(8)13/h4-5,7H,3H2,1-2H3
InChIKeyQPEXKKNFDOFAJF-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
CID 116923225
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
4-(2,5-difluoro-4-methoxyphenyl)-4-oxobutanenitrile
CID 116862131
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(2,4-dimethoxy-6-methylbenzoyl)butanenitrile
CID 116923746
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile?
The IUPAC name of 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile (CID 116923745) is 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile.
What is the SMILES notation for 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile?
The canonical SMILES for 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile is CCC(C#N)C(=O)c1cc(F)c(OC)cc1F.
What is the InChIKey of 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile?
The InChIKey is QPEXKKNFDOFAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-7(6-15)12(16)8-4-10(14)11(17-2)5-9(8)13/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile?
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile has a molecular weight of 239.22 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-(2,5-difluoro-4-methoxybenzoyl)butanenitrile is sourced from PubChem (CID 116923745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).