N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide

C16H22F3N3O — CID 87491877

IUPACN'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(C)=N/OCC(F)(F)F)cc1C
InChIInChI=1S/C16H22F3N3O/c1-6-22(5)10-20-15-8-11(2)14(7-12(15)3)13(4)21-23-9-16(17,18)19/h7-8,10H,6,9H2,1-5H3/b20-10+,21-13+
InChIKeyIWFNOGYAYLQJCR-OYNCKMKSSA-N
MW329.37 g/mol
LogP4.22
Rot. Bonds6

About N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 87491877) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID87491877
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC NameN'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(/C(C)=N/OCC(F)(F)F)cc1C
InChIInChI=1S/C16H22F3N3O/c1-6-22(5)10-20-15-8-11(2)14(7-12(15)3)13(4)21-23-9-16(17,18)19/h7-8,10H,6,9H2,1-5H3/b20-10+,21-13+
InChIKeyIWFNOGYAYLQJCR-OYNCKMKSSA-N
XLogP4.22
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.22
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214412
N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
CID 87490417
N'-[2,5-dimethyl-4-[1-(2,2,2-trifluoroethoxyamino)ethenyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 91078939
N'-[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
CID 91151171
N'-[4-(2-cyclopropyl-1,1,1-trifluoropropan-2-yl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 129274657
N'-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 141760074
N'-[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 141760086
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 141760109
N-ethyl-N'-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 141760137
N'-[4-[(2-fluorophenyl)methyl]-2,5-dimethylphenyl]-N-methoxy-N-methylmethanimidamide
CID 141760145
N'-[4-[(3,5-difluorophenyl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 141760157
N'-[2,5-dimethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 141760169

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 87491877) is N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(/C(C)=N/OCC(F)(F)F)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is IWFNOGYAYLQJCR-OYNCKMKSSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-6-22(5)10-20-15-8-11(2)14(7-12(15)3)13(4)21-23-9-16(17,18)19/h7-8,10H,6,9H2,1-5H3/b20-10+,21-13+.
What are the key properties of N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 329.37 g/mol, XLogP of 4.22, 6 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-[(E)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 87491877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).