2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile

C12H6Cl2F3N3O — CID 54405657

IUPAC2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile
SMILESN#CCC(C#N)/C=N/c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl2F3N3O/c13-9-3-8(21-12(15,16)17)4-10(14)11(9)20-6-7(5-19)1-2-18/h3-4,6-7H,1H2/b20-6+
InChIKeyVQMLJBWAKFGNLL-CGOBSMCZSA-N
MW336.10 g/mol
LogP4.65
Rot. Bonds4

About 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile

2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile (PubChem CID 54405657) has the molecular formula C12H6Cl2F3N3O and a molecular weight of 336.10 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile
PubChem CID54405657
Molecular FormulaC12H6Cl2F3N3O
Molecular Weight336.10 g/mol
Exact Mass334.98
IUPAC Name2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile
SMILESN#CCC(C#N)/C=N/c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl2F3N3O/c13-9-3-8(21-12(15,16)17)4-10(14)11(9)20-6-7(5-19)1-2-18/h3-4,6-7H,1H2/b20-6+
InChIKeyVQMLJBWAKFGNLL-CGOBSMCZSA-N
XLogP4.65
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile?
The IUPAC name of 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile (CID 54405657) is 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile is N#CCC(C#N)/C=N/c1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile?
The InChIKey is VQMLJBWAKFGNLL-CGOBSMCZSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3O/c13-9-3-8(21-12(15,16)17)4-10(14)11(9)20-6-7(5-19)1-2-18/h3-4,6-7H,1H2/b20-6+.
What are the key properties of 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile?
2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile has a molecular weight of 336.10 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]iminomethyl]butanedinitrile is sourced from PubChem (CID 54405657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).