5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile

C12H11ClFNO — CID 130136908

IUPAC5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
SMILESCC(C)(CCl)C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H11ClFNO/c1-12(2,7-13)11(16)8-3-4-10(14)9(5-8)6-15/h3-5H,7H2,1-2H3
InChIKeyNGYMDICZOZIDFJ-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.15
Rot. Bonds3

About 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile

5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile (PubChem CID 130136908) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
PubChem CID130136908
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
SMILESCC(C)(CCl)C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H11ClFNO/c1-12(2,7-13)11(16)8-3-4-10(14)9(5-8)6-15/h3-5H,7H2,1-2H3
InChIKeyNGYMDICZOZIDFJ-UHFFFAOYSA-N
XLogP3.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile (CID 130136908) is 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile is CC(C)(CCl)C(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile?
The InChIKey is NGYMDICZOZIDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-12(2,7-13)11(16)8-3-4-10(14)9(5-8)6-15/h3-5H,7H2,1-2H3.
What are the key properties of 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile?
5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile has a molecular weight of 239.68 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile is sourced from PubChem (CID 130136908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).