5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile

C12H11ClFN — CID 107937052

IUPAC5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile
SMILESCC/C(=C/c1ccc(F)c(C#N)c1)CCl
InChIInChI=1S/C12H11ClFN/c1-2-9(7-13)5-10-3-4-12(14)11(6-10)8-15/h3-6H,2,7H2,1H3/b9-5-
InChIKeyFOTIJGNPWQADNO-UITAMQMPSA-N
MW223.68 g/mol
LogP3.73
Rot. Bonds3

About 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile

5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile (PubChem CID 107937052) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile
PubChem CID107937052
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile
SMILESCC/C(=C/c1ccc(F)c(C#N)c1)CCl
InChIInChI=1S/C12H11ClFN/c1-2-9(7-13)5-10-3-4-12(14)11(6-10)8-15/h3-6H,2,7H2,1H3/b9-5-
InChIKeyFOTIJGNPWQADNO-UITAMQMPSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile (CID 107937052) is 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile is CC/C(=C/c1ccc(F)c(C#N)c1)CCl.
What is the InChIKey of 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile?
The InChIKey is FOTIJGNPWQADNO-UITAMQMPSA-N. The full InChI is InChI=1S/C12H11ClFN/c1-2-9(7-13)5-10-3-4-12(14)11(6-10)8-15/h3-6H,2,7H2,1H3/b9-5-.
What are the key properties of 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile?
5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile has a molecular weight of 223.68 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107937052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).