N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline

C12H16F3N3O2 — CID 62184191

IUPACN-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
SMILESCCNc1ccc(CN(C)CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O2/c1-3-16-10-5-4-9(6-11(10)18(19)20)7-17(2)8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3
InChIKeyYPVBAASGWWNLIU-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.02
Rot. Bonds6

About N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline

N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline (PubChem CID 62184191) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
PubChem CID62184191
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
SMILESCCNc1ccc(CN(C)CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O2/c1-3-16-10-5-4-9(6-11(10)18(19)20)7-17(2)8-12(13,14)15/h4-6,16H,3,7-8H2,1-2H3
InChIKeyYPVBAASGWWNLIU-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

N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
CID 81063031
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247
4-[[3-methoxypropyl(methyl)amino]methyl]-2-nitro-N-propylaniline
CID 63008996
N-methyl-2-(4-methyl-2-nitroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 133340888
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline (CID 62184191) is N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline is CCNc1ccc(CN(C)CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline?
The InChIKey is YPVBAASGWWNLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-16-10-5-4-9(6-11(10)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-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline?
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-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-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline is sourced from PubChem (CID 62184191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).