2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile

C11H8Cl2FN — CID 76922358

IUPAC2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1c(F)cccc1Cl
InChIInChI=1S/C11H8Cl2FN/c1-2-7(6-15)11(13)10-8(12)4-3-5-9(10)14/h3-5H,2H2,1H3
InChIKeyCZYMGRRBLBCMIV-UHFFFAOYSA-N
MW244.10 g/mol
LogP4.36
Rot. Bonds2

About 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile

2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile (PubChem CID 76922358) has the molecular formula C11H8Cl2FN and a molecular weight of 244.10 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile
PubChem CID76922358
Molecular FormulaC11H8Cl2FN
Molecular Weight244.10 g/mol
Exact Mass243.00
IUPAC Name2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1c(F)cccc1Cl
InChIInChI=1S/C11H8Cl2FN/c1-2-7(6-15)11(13)10-8(12)4-3-5-9(10)14/h3-5H,2H2,1H3
InChIKeyCZYMGRRBLBCMIV-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 54.36
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-(2-chloro-6-fluorophenyl)methylidene]butanenitrile?
The IUPAC name of 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile (CID 76922358) is 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile.
What is the SMILES notation for 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile?
The canonical SMILES for 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile is CCC(C#N)=C(Cl)c1c(F)cccc1Cl.
What is the InChIKey of 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile?
The InChIKey is CZYMGRRBLBCMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN/c1-2-7(6-15)11(13)10-8(12)4-3-5-9(10)14/h3-5H,2H2,1H3.
What are the key properties of 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile?
2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile has a molecular weight of 244.10 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile is sourced from PubChem (CID 76922358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).