N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

C22H27F3N2O — CID 58214383

IUPACN'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2cccc(C(C)(C)C)c2)cc1C
InChIInChI=1S/C22H27F3N2O/c1-7-27(6)14-26-19-13-18(22(23,24)25)20(11-15(19)2)28-17-10-8-9-16(12-17)21(3,4)5/h8-14H,7H2,1-6H3/b26-14+
InChIKeyHCDULRRLEQVRHT-VULFUBBASA-N
MW392.47 g/mol
LogP6.72
Rot. Bonds5

About N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214383) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214383
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC NameN'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2cccc(C(C)(C)C)c2)cc1C
InChIInChI=1S/C22H27F3N2O/c1-7-27(6)14-26-19-13-18(22(23,24)25)20(11-15(19)2)28-17-10-8-9-16(12-17)21(3,4)5/h8-14H,7H2,1-6H3/b26-14+
InChIKeyHCDULRRLEQVRHT-VULFUBBASA-N
XLogP6.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.72
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-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (CID 58214383) is N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2cccc(C(C)(C)C)c2)cc1C.
What is the InChIKey of N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is HCDULRRLEQVRHT-VULFUBBASA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-7-27(6)14-26-19-13-18(22(23,24)25)20(11-15(19)2)28-17-10-8-9-16(12-17)21(3,4)5/h8-14H,7H2,1-6H3/b26-14+.
What are the key properties of N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 392.47 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).