N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide

C21H25F3N2O — CID 68588706

IUPACN-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2cccc(C(C)C)c2)cc1C
InChIInChI=1S/C21H25F3N2O/c1-6-26(5)13-25-19-12-18(21(22,23)24)20(10-15(19)4)27-17-9-7-8-16(11-17)14(2)3/h7-14H,6H2,1-5H3/b25-13+
InChIKeySYEPTEACBLJAFS-DHRITJCHSA-N
MW378.44 g/mol
LogP6.54
Rot. Bonds6

About N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide

N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide (PubChem CID 68588706) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide
PubChem CID68588706
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC NameN-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2cccc(C(C)C)c2)cc1C
InChIInChI=1S/C21H25F3N2O/c1-6-26(5)13-25-19-12-18(21(22,23)24)20(10-15(19)4)27-17-9-7-8-16(11-17)14(2)3/h7-14H,6H2,1-5H3/b25-13+
InChIKeySYEPTEACBLJAFS-DHRITJCHSA-N
XLogP6.54
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 56.54
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-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide?
The IUPAC name of N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide (CID 68588706) is N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide.
What is the SMILES notation for N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide?
The canonical SMILES for N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2cccc(C(C)C)c2)cc1C.
What is the InChIKey of N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide?
The InChIKey is SYEPTEACBLJAFS-DHRITJCHSA-N. The full InChI is InChI=1S/C21H25F3N2O/c1-6-26(5)13-25-19-12-18(21(22,23)24)20(10-15(19)4)27-17-9-7-8-16(11-17)14(2)3/h7-14H,6H2,1-5H3/b25-13+.
What are the key properties of N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide?
N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide has a molecular weight of 378.44 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-N'-[2-methyl-4-(3-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]methanimidamide is sourced from PubChem (CID 68588706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).