2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile

C14H9Cl2FN2O — CID 90423425

IUPAC2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C14H9Cl2FN2O/c15-8-1-4-14(20)10(5-8)13(7-18)19-9-2-3-12(17)11(16)6-9/h1-6,13,19-20H
InChIKeyJHEJMIZMIFYAFE-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.51
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile

2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile (PubChem CID 90423425) has the molecular formula C14H9Cl2FN2O and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile
PubChem CID90423425
Molecular FormulaC14H9Cl2FN2O
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C14H9Cl2FN2O/c15-8-1-4-14(20)10(5-8)13(7-18)19-9-2-3-12(17)11(16)6-9/h1-6,13,19-20H
InChIKeyJHEJMIZMIFYAFE-UHFFFAOYSA-N
XLogP4.51
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile (CID 90423425) is 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1O.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile?
The InChIKey is JHEJMIZMIFYAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O/c15-8-1-4-14(20)10(5-8)13(7-18)19-9-2-3-12(17)11(16)6-9/h1-6,13,19-20H.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile has a molecular weight of 311.14 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-(5-chloro-2-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 90423425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).