2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile

C12H11ClFN — CID 76986097

IUPAC2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cc(F)ccc1C
InChIInChI=1S/C12H11ClFN/c1-3-9(7-15)12(13)11-6-10(14)5-4-8(11)2/h4-6H,3H2,1-2H3
InChIKeyDGLMYAVWWJJVHT-UHFFFAOYSA-N
MW223.68 g/mol
LogP4.02
Rot. Bonds2

About 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile

2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile (PubChem CID 76986097) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
PubChem CID76986097
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cc(F)ccc1C
InChIInChI=1S/C12H11ClFN/c1-3-9(7-15)12(13)11-6-10(14)5-4-8(11)2/h4-6H,3H2,1-2H3
InChIKeyDGLMYAVWWJJVHT-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile?
The IUPAC name of 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile (CID 76986097) is 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile.
What is the SMILES notation for 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile?
The canonical SMILES for 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile is CCC(C#N)=C(Cl)c1cc(F)ccc1C.
What is the InChIKey of 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile?
The InChIKey is DGLMYAVWWJJVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-3-9(7-15)12(13)11-6-10(14)5-4-8(11)2/h4-6H,3H2,1-2H3.
What are the key properties of 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile?
2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile has a molecular weight of 223.68 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile is sourced from PubChem (CID 76986097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).