N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide

C15H14F7N3OS — CID 89320754

IUPACN'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
SMILESCCN(CC)/C(=N\c1cc(S(=O)CC(F)(F)F)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C15H14F7N3OS/c1-3-25(4-2)13(15(20,21)22)24-11-6-12(9(7-23)5-10(11)16)27(26)8-14(17,18)19/h5-6H,3-4,8H2,1-2H3/b24-13-
InChIKeyAXLUXSIGBXQJFW-CFRMEGHHSA-N
MW417.35 g/mol
LogP4.30
Rot. Bonds5

About N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide

N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide (PubChem CID 89320754) has the molecular formula C15H14F7N3OS and a molecular weight of 417.35 g/mol. Its IUPAC name is N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
PubChem CID89320754
Molecular FormulaC15H14F7N3OS
Molecular Weight417.35 g/mol
Exact Mass417.07
IUPAC NameN'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
SMILESCCN(CC)/C(=N\c1cc(S(=O)CC(F)(F)F)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C15H14F7N3OS/c1-3-25(4-2)13(15(20,21)22)24-11-6-12(9(7-23)5-10(11)16)27(26)8-14(17,18)19/h5-6H,3-4,8H2,1-2H3/b24-13-
InChIKeyAXLUXSIGBXQJFW-CFRMEGHHSA-N
XLogP4.30
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide (CID 89320754) is N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide is CCN(CC)/C(=N\c1cc(S(=O)CC(F)(F)F)c(C#N)cc1F)C(F)(F)F.
What is the InChIKey of N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
The InChIKey is AXLUXSIGBXQJFW-CFRMEGHHSA-N. The full InChI is InChI=1S/C15H14F7N3OS/c1-3-25(4-2)13(15(20,21)22)24-11-6-12(9(7-23)5-10(11)16)27(26)8-14(17,18)19/h5-6H,3-4,8H2,1-2H3/b24-13-.
What are the key properties of N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide has a molecular weight of 417.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 89320754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).