2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile

C18H13Cl2FN4 — CID 4561412

IUPAC2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile
SMILESN#CC(NCc1ccccc1Cl)=C(C#N)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H13Cl2FN4/c19-14-5-2-1-4-12(14)10-24-17(8-22)18(9-23)25-11-13-15(20)6-3-7-16(13)21/h1-7,24-25H,10-11H2
InChIKeyBJNIJHBSHHJXSU-UHFFFAOYSA-N
MW375.23 g/mol
LogP4.27
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile

2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile (PubChem CID 4561412) has the molecular formula C18H13Cl2FN4 and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile
PubChem CID4561412
Molecular FormulaC18H13Cl2FN4
Molecular Weight375.23 g/mol
Exact Mass374.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile
SMILESN#CC(NCc1ccccc1Cl)=C(C#N)NCc1c(F)cccc1Cl
InChIInChI=1S/C18H13Cl2FN4/c19-14-5-2-1-4-12(14)10-24-17(8-22)18(9-23)25-11-13-15(20)6-3-7-16(13)21/h1-7,24-25H,10-11H2
InChIKeyBJNIJHBSHHJXSU-UHFFFAOYSA-N
XLogP4.27
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile (CID 4561412) is 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile is N#CC(NCc1ccccc1Cl)=C(C#N)NCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile?
The InChIKey is BJNIJHBSHHJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4/c19-14-5-2-1-4-12(14)10-24-17(8-22)18(9-23)25-11-13-15(20)6-3-7-16(13)21/h1-7,24-25H,10-11H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile?
2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile has a molecular weight of 375.23 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylamino]-3-[(2-chlorophenyl)methylamino]but-2-enedinitrile is sourced from PubChem (CID 4561412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).