N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C15H17F6N3O5 — CID 171678725

IUPACN-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCN)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3.C2HF3O2/c1-8(2)18(6-5-17)12(20)10-4-3-9(13(14,15)16)7-11(10)19(21)22;3-2(4,5)1(6)7/h3-4,7-8H,5-6,17H2,1-2H3;(H,6,7)
InChIKeyFONMSIXEZJIYBG-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.06
Rot. Bonds5

About N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 171678725) has the molecular formula C15H17F6N3O5 and a molecular weight of 433.31 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID171678725
Molecular FormulaC15H17F6N3O5
Molecular Weight433.31 g/mol
Exact Mass433.11
IUPAC NameN-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCN)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3.C2HF3O2/c1-8(2)18(6-5-17)12(20)10-4-3-9(13(14,15)16)7-11(10)19(21)22;3-2(4,5)1(6)7/h3-4,7-8H,5-6,17H2,1-2H3;(H,6,7)
InChIKeyFONMSIXEZJIYBG-UHFFFAOYSA-N
XLogP3.06
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 155969134
CID 175469139
CID 175469139
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
2-fluoro-N-(2-methoxyethyl)-N-propan-2-yl-5-(trifluoromethyl)benzamide
CID 82942832
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 171678725) is N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)N(CCN)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FONMSIXEZJIYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3.C2HF3O2/c1-8(2)18(6-5-17)12(20)10-4-3-9(13(14,15)16)7-11(10)19(21)22;3-2(4,5)1(6)7/h3-4,7-8H,5-6,17H2,1-2H3;(H,6,7).
What are the key properties of N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171678725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).