N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline

C12H16F3N3O2 — CID 107350917

IUPACN-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
SMILESCCNc1c(CN(C)CC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O2/c1-3-16-11-9(5-4-6-10(11)18(19)20)7-17(2)8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3
InChIKeyOLDPBWLCYQSHDX-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.02
Rot. Bonds6

About N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline

N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline (PubChem CID 107350917) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
PubChem CID107350917
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
SMILESCCNc1c(CN(C)CC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O2/c1-3-16-11-9(5-4-6-10(11)18(19)20)7-17(2)8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3
InChIKeyOLDPBWLCYQSHDX-UHFFFAOYSA-N
XLogP3.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
2,2,2-trifluoro-N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methylethanamine
CID 107352881
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
CID 62184191

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline (CID 107350917) is N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline is CCNc1c(CN(C)CC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline?
The InChIKey is OLDPBWLCYQSHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-16-11-9(5-4-6-10(11)18(19)20)7-17(2)8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3.
What are the key properties of N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline?
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline has a molecular weight of 291.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107350917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).