N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide

C20H22F4N2S2 — CID 90359058

IUPACN'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Sc2cccc(SC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C20H22F4N2S2/c1-5-26(4)12-25-17-9-14(3)18(10-13(17)2)27-15-7-6-8-16(11-15)28-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+
InChIKeyVWFFNJUSKLMXQA-BRJLIKDPSA-N
MW430.54 g/mol
LogP7.02
Rot. Bonds8

About N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 90359058) has the molecular formula C20H22F4N2S2 and a molecular weight of 430.54 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID90359058
Molecular FormulaC20H22F4N2S2
Molecular Weight430.54 g/mol
Exact Mass430.12
IUPAC NameN'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Sc2cccc(SC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C20H22F4N2S2/c1-5-26(4)12-25-17-9-14(3)18(10-13(17)2)27-15-7-6-8-16(11-15)28-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+
InChIKeyVWFFNJUSKLMXQA-BRJLIKDPSA-N
XLogP7.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 57.02
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'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide (CID 90359058) is N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Sc2cccc(SC(F)(F)C(F)F)c2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is VWFFNJUSKLMXQA-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H22F4N2S2/c1-5-26(4)12-25-17-9-14(3)18(10-13(17)2)27-15-7-6-8-16(11-15)28-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+.
What are the key properties of N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 430.54 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 90359058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).