(E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile

C12H5Cl2F3N4 — CID 18947719

IUPAC(E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C\c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H5Cl2F3N4/c13-8-1-6(12(15,16)17)2-9(14)7(8)5-21-11(4-19)10(20)3-18/h1-2,5H,20H2/b11-10+,21-5+
InChIKeyCGHLUWMJUBASRQ-CBBCJDSKSA-N
MW333.10 g/mol
LogP3.65
Rot. Bonds2

About (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile

(E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile (PubChem CID 18947719) has the molecular formula C12H5Cl2F3N4 and a molecular weight of 333.10 g/mol. Its IUPAC name is (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
PubChem CID18947719
Molecular FormulaC12H5Cl2F3N4
Molecular Weight333.10 g/mol
Exact Mass331.98
IUPAC Name(E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C\c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H5Cl2F3N4/c13-8-1-6(12(15,16)17)2-9(14)7(8)5-21-11(4-19)10(20)3-18/h1-2,5H,20H2/b11-10+,21-5+
InChIKeyCGHLUWMJUBASRQ-CBBCJDSKSA-N
XLogP3.65
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.10
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile (CID 18947719) is (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile is N#C/C(N)=C(C#N)\N=C\c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is CGHLUWMJUBASRQ-CBBCJDSKSA-N. The full InChI is InChI=1S/C12H5Cl2F3N4/c13-8-1-6(12(15,16)17)2-9(14)7(8)5-21-11(4-19)10(20)3-18/h1-2,5H,20H2/b11-10+,21-5+.
What are the key properties of (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
(E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 333.10 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 18947719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).