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

C15H14F7N3S — CID 89320651

IUPACN'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
SMILESCCN(CC)/C(=N\c1cc(SCC(F)(F)F)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C15H14F7N3S/c1-3-25(4-2)13(15(20,21)22)24-11-6-12(26-8-14(17,18)19)9(7-23)5-10(11)16/h5-6H,3-4,8H2,1-2H3/b24-13-
InChIKeyDKBYOWFFLOWKTC-CFRMEGHHSA-N
MW401.35 g/mol
LogP5.29
Rot. Bonds5

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

N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide (PubChem CID 89320651) has the molecular formula C15H14F7N3S and a molecular weight of 401.35 g/mol. Its IUPAC name is N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
PubChem CID89320651
Molecular FormulaC15H14F7N3S
Molecular Weight401.35 g/mol
Exact Mass401.08
IUPAC NameN'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
SMILESCCN(CC)/C(=N\c1cc(SCC(F)(F)F)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C15H14F7N3S/c1-3-25(4-2)13(15(20,21)22)24-11-6-12(26-8-14(17,18)19)9(7-23)5-10(11)16/h5-6H,3-4,8H2,1-2H3/b24-13-
InChIKeyDKBYOWFFLOWKTC-CFRMEGHHSA-N
XLogP5.29
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.29
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-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide (CID 89320651) is N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide is CCN(CC)/C(=N\c1cc(SCC(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-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
The InChIKey is DKBYOWFFLOWKTC-CFRMEGHHSA-N. The full InChI is InChI=1S/C15H14F7N3S/c1-3-25(4-2)13(15(20,21)22)24-11-6-12(26-8-14(17,18)19)9(7-23)5-10(11)16/h5-6H,3-4,8H2,1-2H3/b24-13-.
What are the key properties of N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide?
N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide has a molecular weight of 401.35 g/mol, XLogP of 5.29, 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-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 89320651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).