N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

C19H22F3N3O2S — CID 146546095

IUPACN'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILES[H]N=S(=O)(c1cccc(Oc2cc(C)c(/N=C/N(C)CC)cc2C)c1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O2S/c1-5-25(4)12-24-17-9-14(3)18(10-13(17)2)27-15-7-6-8-16(11-15)28(23,26)19(20,21)22/h6-12,23H,5H2,1-4H3/b24-12+
InChIKeyNNKRJBHVEHCVSP-WYMPLXKRSA-N
MW413.47 g/mol
LogP5.63
Rot. Bonds6

About N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146546095) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146546095
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC NameN'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILES[H]N=S(=O)(c1cccc(Oc2cc(C)c(/N=C/N(C)CC)cc2C)c1)C(F)(F)F
InChIInChI=1S/C19H22F3N3O2S/c1-5-25(4)12-24-17-9-14(3)18(10-13(17)2)27-15-7-6-8-16(11-15)28(23,26)19(20,21)22/h6-12,23H,5H2,1-4H3/b24-12+
InChIKeyNNKRJBHVEHCVSP-WYMPLXKRSA-N
XLogP5.63
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 146546095) is N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is [H]N=S(=O)(c1cccc(Oc2cc(C)c(/N=C/N(C)CC)cc2C)c1)C(F)(F)F.
What is the InChIKey of N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NNKRJBHVEHCVSP-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c1-5-25(4)12-24-17-9-14(3)18(10-13(17)2)27-15-7-6-8-16(11-15)28(23,26)19(20,21)22/h6-12,23H,5H2,1-4H3/b24-12+.
What are the key properties of N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 413.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146546095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).