2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile

C15H11Cl2FN2 — CID 83069454

IUPAC2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H11Cl2FN2/c1-9(10-3-5-13(16)15(18)6-10)20-12-4-2-11(8-19)14(17)7-12/h2-7,9,20H,1H3
InChIKeyDNQKHGLDIJEYQB-UHFFFAOYSA-N
MW309.17 g/mol
LogP5.18
Rot. Bonds3

About 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile

2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile (PubChem CID 83069454) has the molecular formula C15H11Cl2FN2 and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile
PubChem CID83069454
Molecular FormulaC15H11Cl2FN2
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H11Cl2FN2/c1-9(10-3-5-13(16)15(18)6-10)20-12-4-2-11(8-19)14(17)7-12/h2-7,9,20H,1H3
InChIKeyDNQKHGLDIJEYQB-UHFFFAOYSA-N
XLogP5.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.17
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile (CID 83069454) is 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is DNQKHGLDIJEYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2/c1-9(10-3-5-13(16)15(18)6-10)20-12-4-2-11(8-19)14(17)7-12/h2-7,9,20H,1H3.
What are the key properties of 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile?
2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile has a molecular weight of 309.17 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(4-chloro-3-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 83069454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).