1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide

C15H14F4N4S — CID 71158098

IUPAC1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide
SMILESCCN(CC)/C(C#N)=N/c1cc(SCC(F)(F)F)c(C#N)cc1F
InChIInChI=1S/C15H14F4N4S/c1-3-23(4-2)14(8-21)22-12-6-13(24-9-15(17,18)19)10(7-20)5-11(12)16/h5-6H,3-4,9H2,1-2H3/b22-14+
InChIKeyDLXIGZPUOHGAKG-HYARGMPZSA-N
MW358.36 g/mol
LogP4.25
Rot. Bonds5

About 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide

1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide (PubChem CID 71158098) has the molecular formula C15H14F4N4S and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide.

Molecular Properties

Compound Name1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide
PubChem CID71158098
Molecular FormulaC15H14F4N4S
Molecular Weight358.36 g/mol
Exact Mass358.09
IUPAC Name1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide
SMILESCCN(CC)/C(C#N)=N/c1cc(SCC(F)(F)F)c(C#N)cc1F
InChIInChI=1S/C15H14F4N4S/c1-3-23(4-2)14(8-21)22-12-6-13(24-9-15(17,18)19)10(7-20)5-11(12)16/h5-6H,3-4,9H2,1-2H3/b22-14+
InChIKeyDLXIGZPUOHGAKG-HYARGMPZSA-N
XLogP4.25
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide?
The IUPAC name of 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide (CID 71158098) is 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide.
What is the SMILES notation for 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide?
The canonical SMILES for 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide is CCN(CC)/C(C#N)=N/c1cc(SCC(F)(F)F)c(C#N)cc1F.
What is the InChIKey of 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide?
The InChIKey is DLXIGZPUOHGAKG-HYARGMPZSA-N. The full InChI is InChI=1S/C15H14F4N4S/c1-3-23(4-2)14(8-21)22-12-6-13(24-9-15(17,18)19)10(7-20)5-11(12)16/h5-6H,3-4,9H2,1-2H3/b22-14+.
What are the key properties of 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide?
1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide has a molecular weight of 358.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide is sourced from PubChem (CID 71158098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).