(E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile

C12H6ClF3N4 — CID 18947681

IUPAC(E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C\c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N4/c13-9-3-8(12(14,15)16)2-1-7(9)6-20-11(5-18)10(19)4-17/h1-3,6H,19H2/b11-10+,20-6+
InChIKeyIJJXWFYRYUIKCV-JGHCNFNBSA-N
MW298.66 g/mol
LogP3.00
Rot. Bonds2

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

(E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile (PubChem CID 18947681) has the molecular formula C12H6ClF3N4 and a molecular weight of 298.66 g/mol. Its IUPAC name is (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
PubChem CID18947681
Molecular FormulaC12H6ClF3N4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name(E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C\c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N4/c13-9-3-8(12(14,15)16)2-1-7(9)6-20-11(5-18)10(19)4-17/h1-3,6H,19H2/b11-10+,20-6+
InChIKeyIJJXWFYRYUIKCV-JGHCNFNBSA-N
XLogP3.00
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.00
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile (CID 18947681) is (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile is N#C/C(N)=C(C#N)\N=C\c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is IJJXWFYRYUIKCV-JGHCNFNBSA-N. The full InChI is InChI=1S/C12H6ClF3N4/c13-9-3-8(12(14,15)16)2-1-7(9)6-20-11(5-18)10(19)4-17/h1-3,6H,19H2/b11-10+,20-6+.
What are the key properties of (E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile?
(E)-2-amino-3-[[2-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 298.66 g/mol, XLogP of 3.00, 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-chloro-4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 18947681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).