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

C13H10F7N3S — CID 89320644

IUPACN-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide
SMILESCC/N=C(/Nc1cc(SCC(F)(F)F)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C13H10F7N3S/c1-2-22-11(13(18,19)20)23-9-4-10(24-6-12(15,16)17)7(5-21)3-8(9)14/h3-4H,2,6H2,1H3,(H,22,23)
InChIKeyULWGYDNDYVSMSL-UHFFFAOYSA-N
MW373.30 g/mol
LogP4.74
Rot. Bonds4

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

N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide (PubChem CID 89320644) has the molecular formula C13H10F7N3S and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide
PubChem CID89320644
Molecular FormulaC13H10F7N3S
Molecular Weight373.30 g/mol
Exact Mass373.05
IUPAC NameN-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide
SMILESCC/N=C(/Nc1cc(SCC(F)(F)F)c(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C13H10F7N3S/c1-2-22-11(13(18,19)20)23-9-4-10(24-6-12(15,16)17)7(5-21)3-8(9)14/h3-4H,2,6H2,1H3,(H,22,23)
InChIKeyULWGYDNDYVSMSL-UHFFFAOYSA-N
XLogP4.74
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.74
H-Bond Donors ≤ 51
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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Related Compounds

1-cyano-N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethylmethanimidamide
CID 71158098
N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
CID 89320651
N'-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N,N-diethyl-2,2,2-trifluoroethanimidamide
CID 89320754
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 89650341
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 89650509
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-3-ium-2-amine;chloride
CID 89650628
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-(2,2,2-trifluoroethyl)cyclopropanecarboximidamide
CID 89650754
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 89651435
N'-(2,2-difluoroethyl)-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]cyclopropanecarboximidamide
CID 89659699
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-(2,2,2-trifluoroethyl)cyclobutanecarboximidamide
CID 89659706
2,2,2-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide
CID 89659747
2,2,2-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-(1-methylcyclopropyl)ethanimidamide
CID 89659748

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
The IUPAC name of N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide (CID 89320644) is N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide is CC/N=C(/Nc1cc(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'-ethyl-2,2,2-trifluoroethanimidamide?
The InChIKey is ULWGYDNDYVSMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7N3S/c1-2-22-11(13(18,19)20)23-9-4-10(24-6-12(15,16)17)7(5-21)3-8(9)14/h3-4H,2,6H2,1H3,(H,22,23).
What are the key properties of N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
N-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-N'-ethyl-2,2,2-trifluoroethanimidamide has a molecular weight of 373.30 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 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'-ethyl-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 89320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).