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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Related Compounds

[2-[[1-(2,3-dihydro-1H-inden-5-yl)ethylideneamino]oxymethyl]-3-methylphenyl]-(methoxymethyl)carbamic acid
CID 173323715
methyl N-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 58308806
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011415
1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 123325684
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112978188
3-[methyl-[(1S)-5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2,3-dihydro-1H-inden-1-yl]amino]propanoic acid
CID 169061113
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,6-difluorophenyl)methoxy]ethanimine
CID 88957299
1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,6-dichlorophenyl)methoxy]ethanimine
CID 123195417
methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755369
N-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]butanehydrazide
CID 135190265
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112974787
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889

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).