N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine

C18H17F6N3O — CID 135190277

IUPACN-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine
SMILESCc1cccc(N(C)N)c1CON=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C18H17F6N3O/c1-11-5-3-8-15(27(2)25)14(11)10-28-26-16(18(22,23)24)12-6-4-7-13(9-12)17(19,20)21/h3-9H,10,25H2,1-2H3
InChIKeyHEGRUSXMTNUPFD-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.81
Rot. Bonds5

About N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine

N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine (PubChem CID 135190277) has the molecular formula C18H17F6N3O and a molecular weight of 405.34 g/mol. Its IUPAC name is N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

Compound NameN-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine
PubChem CID135190277
Molecular FormulaC18H17F6N3O
Molecular Weight405.34 g/mol
Exact Mass405.13
IUPAC NameN-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine
SMILESCc1cccc(N(C)N)c1CON=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C18H17F6N3O/c1-11-5-3-8-15(27(2)25)14(11)10-28-26-16(18(22,23)24)12-6-4-7-13(9-12)17(19,20)21/h3-9H,10,25H2,1-2H3
InChIKeyHEGRUSXMTNUPFD-UHFFFAOYSA-N
XLogP4.81
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine?
The IUPAC name of N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine (CID 135190277) is N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine.
What is the SMILES notation for N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine?
The canonical SMILES for N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine is Cc1cccc(N(C)N)c1CON=C(c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine?
The InChIKey is HEGRUSXMTNUPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O/c1-11-5-3-8-15(27(2)25)14(11)10-28-26-16(18(22,23)24)12-6-4-7-13(9-12)17(19,20)21/h3-9H,10,25H2,1-2H3.
What are the key properties of N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine?
N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 405.34 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 135190277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).