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

C20H22F4N2OS — CID 58214451

IUPACN'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(SC(F)(F)C(F)F)cc2)cc1C
InChIInChI=1S/C20H22F4N2OS/c1-5-26(4)12-25-17-10-14(3)18(11-13(17)2)27-15-6-8-16(9-7-15)28-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+
InChIKeyZUXUCTQKURCCOS-BRJLIKDPSA-N
MW414.47 g/mol
LogP6.66
Rot. Bonds8

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

N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214451) has the molecular formula C20H22F4N2OS and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214451
Molecular FormulaC20H22F4N2OS
Molecular Weight414.47 g/mol
Exact Mass414.14
IUPAC NameN'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(SC(F)(F)C(F)F)cc2)cc1C
InChIInChI=1S/C20H22F4N2OS/c1-5-26(4)12-25-17-10-14(3)18(11-13(17)2)27-15-6-8-16(9-7-15)28-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+
InChIKeyZUXUCTQKURCCOS-BRJLIKDPSA-N
XLogP6.66
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.66
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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Related Compounds

N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 9841322
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N,N-diethylmethanimidamide
CID 9863869
N-cyano-N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]methanimidamide
CID 9884059
N-ethyl-N'-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 10248439
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]methanimidamide
CID 17904639
N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine
CID 51039122
N-ethyl-N-methyl-N'-[4-(3-difluoromethoxyphenylthio)-2,5-xylyl]formamidine
CID 56837185
N-ethyl-N'-[4-(2,2,3,4,4,4-hexafluorobutoxy)-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 57379021
N'-[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 57814408
N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214383
N'-[2,5-dimethyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214387
N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214388

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 58214451) is N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(SC(F)(F)C(F)F)cc2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is ZUXUCTQKURCCOS-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H22F4N2OS/c1-5-26(4)12-25-17-10-14(3)18(11-13(17)2)27-15-6-8-16(9-7-15)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-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 414.47 g/mol, XLogP of 6.66, 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-[4-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).