2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile

C18H15ClF2N2O — CID 160528574

IUPAC2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CCCl.N#Cc1cc(F)ccc1CCO
InChIInChI=1S/C9H7ClFN.C9H8FNO/c10-4-3-7-1-2-9(11)5-8(7)6-12;10-9-2-1-7(3-4-12)8(5-9)6-11/h1-2,5H,3-4H2;1-2,5,12H,3-4H2
InChIKeyQVFQMIMRHYUQGU-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.71
Rot. Bonds4

About 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile

2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile (PubChem CID 160528574) has the molecular formula C18H15ClF2N2O and a molecular weight of 348.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
PubChem CID160528574
Molecular FormulaC18H15ClF2N2O
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cc(F)ccc1CCCl.N#Cc1cc(F)ccc1CCO
InChIInChI=1S/C9H7ClFN.C9H8FNO/c10-4-3-7-1-2-9(11)5-8(7)6-12;10-9-2-1-7(3-4-12)8(5-9)6-11/h1-2,5H,3-4H2;1-2,5,12H,3-4H2
InChIKeyQVFQMIMRHYUQGU-UHFFFAOYSA-N
XLogP3.71
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile?
The IUPAC name of 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile (CID 160528574) is 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile?
The canonical SMILES for 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile is N#Cc1cc(F)ccc1CCCl.N#Cc1cc(F)ccc1CCO.
What is the InChIKey of 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile?
The InChIKey is QVFQMIMRHYUQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN.C9H8FNO/c10-4-3-7-1-2-9(11)5-8(7)6-12;10-9-2-1-7(3-4-12)8(5-9)6-11/h1-2,5H,3-4H2;1-2,5,12H,3-4H2.
What are the key properties of 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile?
2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile has a molecular weight of 348.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 160528574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).