N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C19H20BrF3N2O — CID 58214459

IUPACN'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Br)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H20BrF3N2O/c1-5-25(4)11-24-17-8-13(3)18(9-12(17)2)26-14-6-7-16(20)15(10-14)19(21,22)23/h6-11H,5H2,1-4H3/b24-11+
InChIKeyUPPLRCMGJPXWFC-BHGWPJFGSA-N
MW429.28 g/mol
LogP6.49
Rot. Bonds5

About N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214459) has the molecular formula C19H20BrF3N2O and a molecular weight of 429.28 g/mol. Its IUPAC name is N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214459
Molecular FormulaC19H20BrF3N2O
Molecular Weight429.28 g/mol
Exact Mass428.07
IUPAC NameN'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Br)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H20BrF3N2O/c1-5-25(4)11-24-17-8-13(3)18(9-12(17)2)26-14-6-7-16(20)15(10-14)19(21,22)23/h6-11H,5H2,1-4H3/b24-11+
InChIKeyUPPLRCMGJPXWFC-BHGWPJFGSA-N
XLogP6.49
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214459) is N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(Br)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is UPPLRCMGJPXWFC-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H20BrF3N2O/c1-5-25(4)11-24-17-8-13(3)18(9-12(17)2)26-14-6-7-16(20)15(10-14)19(21,22)23/h6-11H,5H2,1-4H3/b24-11+.
What are the key properties of N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 429.28 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-bromo-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).