2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline

C12H16F3N3O2 — CID 62182979

IUPAC2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)c([N+](=O)[O-])c1)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-8(2)17(7-12(13,14)15)6-9-3-4-10(16)11(5-9)18(19)20/h3-5,8H,6-7,16H2,1-2H3
InChIKeyCVKZYTUMUCVTGO-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.95
Rot. Bonds5

About 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline

2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline (PubChem CID 62182979) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
PubChem CID62182979
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)c([N+](=O)[O-])c1)CC(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-8(2)17(7-12(13,14)15)6-9-3-4-10(16)11(5-9)18(19)20/h3-5,8H,6-7,16H2,1-2H3
InChIKeyCVKZYTUMUCVTGO-UHFFFAOYSA-N
XLogP2.95
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107352890
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
4-fluoro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006653
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]furan-2-carbohydrazide
CID 55215009
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
CID 62184191
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The IUPAC name of 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline (CID 62182979) is 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline.
What is the SMILES notation for 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The canonical SMILES for 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline is CC(C)N(Cc1ccc(N)c([N+](=O)[O-])c1)CC(F)(F)F.
What is the InChIKey of 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
The InChIKey is CVKZYTUMUCVTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8(2)17(7-12(13,14)15)6-9-3-4-10(16)11(5-9)18(19)20/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline?
2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline has a molecular weight of 291.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline is sourced from PubChem (CID 62182979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).