2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide

C12H15F3N4O4 — CID 46537081

IUPAC2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNc1cc([N+](=O)[O-])ccc1NCCO)NCC(F)(F)F
InChIInChI=1S/C12H15F3N4O4/c13-12(14,15)7-18-11(21)6-17-10-5-8(19(22)23)1-2-9(10)16-3-4-20/h1-2,5,16-17,20H,3-4,6-7H2,(H,18,21)
InChIKeyHGCLHFDLYYUPNM-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.09
Rot. Bonds8

About 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide

2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 46537081) has the molecular formula C12H15F3N4O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID46537081
Molecular FormulaC12H15F3N4O4
Molecular Weight336.27 g/mol
Exact Mass336.10
IUPAC Name2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CNc1cc([N+](=O)[O-])ccc1NCCO)NCC(F)(F)F
InChIInChI=1S/C12H15F3N4O4/c13-12(14,15)7-18-11(21)6-17-10-5-8(19(22)23)1-2-9(10)16-3-4-20/h1-2,5,16-17,20H,3-4,6-7H2,(H,18,21)
InChIKeyHGCLHFDLYYUPNM-UHFFFAOYSA-N
XLogP1.09
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 31670165
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide (CID 46537081) is 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)NCC(F)(F)F.
What is the InChIKey of 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HGCLHFDLYYUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O4/c13-12(14,15)7-18-11(21)6-17-10-5-8(19(22)23)1-2-9(10)16-3-4-20/h1-2,5,16-17,20H,3-4,6-7H2,(H,18,21).
What are the key properties of 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 336.27 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 46537081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).