2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline

C20H21F3N2O — CID 144635563

IUPAC2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1cccc(C(F)(F)F)c1CON=C(C)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H21F3N2O/c1-13(15-10-9-14-5-3-6-16(14)11-15)25-26-12-17-18(20(21,22)23)7-4-8-19(17)24-2/h4,7-11,24H,3,5-6,12H2,1-2H3
InChIKeyLQTZCKZYJYGILI-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.18
Rot. Bonds5

About 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline

2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline (PubChem CID 144635563) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline
PubChem CID144635563
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline
SMILESCNc1cccc(C(F)(F)F)c1CON=C(C)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H21F3N2O/c1-13(15-10-9-14-5-3-6-16(14)11-15)25-26-12-17-18(20(21,22)23)7-4-8-19(17)24-2/h4,7-11,24H,3,5-6,12H2,1-2H3
InChIKeyLQTZCKZYJYGILI-UHFFFAOYSA-N
XLogP5.18
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline (CID 144635563) is 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline is CNc1cccc(C(F)(F)F)c1CON=C(C)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline?
The InChIKey is LQTZCKZYJYGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-13(15-10-9-14-5-3-6-16(14)11-15)25-26-12-17-18(20(21,22)23)7-4-8-19(17)24-2/h4,7-11,24H,3,5-6,12H2,1-2H3.
What are the key properties of 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline?
2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline has a molecular weight of 362.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-N-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 144635563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).