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

C20H22F4N2OS — CID 71722739

IUPACN'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Sc2cccc(OC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C20H22F4N2OS/c1-5-26(4)12-25-17-9-14(3)18(10-13(17)2)28-16-8-6-7-15(11-16)27-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+
InChIKeyCLDHVFBXNWTWKV-BRJLIKDPSA-N
MW414.47 g/mol
LogP6.30
Rot. Bonds8

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

N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71722739) has the molecular formula C20H22F4N2OS and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71722739
Molecular FormulaC20H22F4N2OS
Molecular Weight414.47 g/mol
Exact Mass414.14
IUPAC NameN'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Sc2cccc(OC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C20H22F4N2OS/c1-5-26(4)12-25-17-9-14(3)18(10-13(17)2)28-16-8-6-7-15(11-16)27-20(23,24)19(21)22/h6-12,19H,5H2,1-4H3/b25-12+
InChIKeyCLDHVFBXNWTWKV-BRJLIKDPSA-N
XLogP6.30
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 ≤ 56.30
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

2-[4-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethylphenyl]-1-ethyl-1-methylguanidine
CID 175046320
N'-[4-[3-(difluoromethoxy)anilino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322836
N-ethyl-N'-[4-[C-[(3-methoxyphenyl)sulfanylmethyl]-N-methylcarbonimidoyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 135364015
[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate
CID 121380192
N'-[4-[4-chloro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 90358578
N'-[2,5-dimethyl-4-[4-(trifluoromethoxy)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197813
N'-[5-(difluoromethyl)-4-[3-(2-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 69048408
N'-[2-chloro-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391810
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361
N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 129076904
N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 68598189
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide (CID 71722739) is N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Sc2cccc(OC(F)(F)C(F)F)c2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is CLDHVFBXNWTWKV-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H22F4N2OS/c1-5-26(4)12-25-17-9-14(3)18(10-13(17)2)28-16-8-6-7-15(11-16)27-20(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-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 414.47 g/mol, XLogP of 6.30, 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-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71722739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).