N-[2-nitro-4-(trifluoromethyl)anilino]nitramide

C7H5F3N4O4 — CID 21187038

IUPACN-[2-nitro-4-(trifluoromethyl)anilino]nitramide
SMILESO=[N+]([O-])NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N4O4/c8-7(9,10)4-1-2-5(11-12-14(17)18)6(3-4)13(15)16/h1-3,11-12H
InChIKeyKWFDQYLTBUONJY-UHFFFAOYSA-N
MW266.14 g/mol
LogP1.72
Rot. Bonds4

About N-[2-nitro-4-(trifluoromethyl)anilino]nitramide

N-[2-nitro-4-(trifluoromethyl)anilino]nitramide (PubChem CID 21187038) has the molecular formula C7H5F3N4O4 and a molecular weight of 266.14 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethyl)anilino]nitramide.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethyl)anilino]nitramide
PubChem CID21187038
Molecular FormulaC7H5F3N4O4
Molecular Weight266.14 g/mol
Exact Mass266.03
IUPAC NameN-[2-nitro-4-(trifluoromethyl)anilino]nitramide
SMILESO=[N+]([O-])NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N4O4/c8-7(9,10)4-1-2-5(11-12-14(17)18)6(3-4)13(15)16/h1-3,11-12H
InChIKeyKWFDQYLTBUONJY-UHFFFAOYSA-N
XLogP1.72
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-nitroaniline
CID 6978
6-Nitro-m-toluidine
CID 11356
Benzenamine, 2-nitro-4-(trifluoromethyl)-
CID 67865
2,6-Dinitro-4-(trifluoromethyl)aniline
CID 9936
1,2-Benzenediamine, 3-nitro-5-(trifluoromethyl)-
CID 5066063
2-Nitro-3-(trifluoromethyl)aniline
CID 223086
3-Amino-4-nitrobenzotrifluoride
CID 223100
2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 5112429
Propanedinitrile, ((4-methyl-2-nitrophenyl)hydrazono)-
CID 116660
2-Propanone, hexafluoro-, 2-(2,6-dinitro-4-(trifluoromethyl)phenyl)hydrazone
CID 3070772
[2-Nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3838097
1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3755830

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethyl)anilino]nitramide?
The IUPAC name of N-[2-nitro-4-(trifluoromethyl)anilino]nitramide (CID 21187038) is N-[2-nitro-4-(trifluoromethyl)anilino]nitramide.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethyl)anilino]nitramide?
The canonical SMILES for N-[2-nitro-4-(trifluoromethyl)anilino]nitramide is O=[N+]([O-])NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-(trifluoromethyl)anilino]nitramide?
The InChIKey is KWFDQYLTBUONJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O4/c8-7(9,10)4-1-2-5(11-12-14(17)18)6(3-4)13(15)16/h1-3,11-12H.
What are the key properties of N-[2-nitro-4-(trifluoromethyl)anilino]nitramide?
N-[2-nitro-4-(trifluoromethyl)anilino]nitramide has a molecular weight of 266.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethyl)anilino]nitramide is sourced from PubChem (CID 21187038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).