2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile

C11H10ClF3N2O — CID 55149483

IUPAC2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O/c12-10-5-9(2-1-8(10)6-16)17-3-4-18-7-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyPXUJGJDKIBLROE-UHFFFAOYSA-N
MW278.66 g/mol
LogP3.20
Rot. Bonds5

About 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile

2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile (PubChem CID 55149483) has the molecular formula C11H10ClF3N2O and a molecular weight of 278.66 g/mol. Its IUPAC name is 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
PubChem CID55149483
Molecular FormulaC11H10ClF3N2O
Molecular Weight278.66 g/mol
Exact Mass278.04
IUPAC Name2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O/c12-10-5-9(2-1-8(10)6-16)17-3-4-18-7-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyPXUJGJDKIBLROE-UHFFFAOYSA-N
XLogP3.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile (CID 55149483) is 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile is N#Cc1ccc(NCCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The InChIKey is PXUJGJDKIBLROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O/c12-10-5-9(2-1-8(10)6-16)17-3-4-18-7-11(13,14)15/h1-2,5,17H,3-4,7H2.
What are the key properties of 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile has a molecular weight of 278.66 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 55149483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).