N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide

C20H21F5N2OS — CID 90358294

IUPACN-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(F)c(SC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C20H21F5N2OS/c1-5-27(4)11-26-16-8-13(3)17(9-12(16)2)28-14-6-7-15(21)18(10-14)29-20(24,25)19(22)23/h6-11,19H,5H2,1-4H3/b26-11+
InChIKeyDNZDBXFXIPMWSV-KBKYJPHKSA-N
MW432.46 g/mol
LogP6.80
Rot. Bonds8

About N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide (PubChem CID 90358294) has the molecular formula C20H21F5N2OS and a molecular weight of 432.46 g/mol. Its IUPAC name is N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
PubChem CID90358294
Molecular FormulaC20H21F5N2OS
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC NameN-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(F)c(SC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C20H21F5N2OS/c1-5-27(4)11-26-16-8-13(3)17(9-12(16)2)28-14-6-7-15(21)18(10-14)29-20(24,25)19(22)23/h6-11,19H,5H2,1-4H3/b26-11+
InChIKeyDNZDBXFXIPMWSV-KBKYJPHKSA-N
XLogP6.80
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 56.80
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide (CID 90358294) is N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(F)c(SC(F)(F)C(F)F)c2)cc1C.
What is the InChIKey of N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The InChIKey is DNZDBXFXIPMWSV-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H21F5N2OS/c1-5-27(4)11-26-16-8-13(3)17(9-12(16)2)28-14-6-7-15(21)18(10-14)29-20(24,25)19(22)23/h6-11,19H,5H2,1-4H3/b26-11+.
What are the key properties of N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide has a molecular weight of 432.46 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 90358294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).