4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline

C14H10F3N3O4 — CID 133282731

IUPAC4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)12-7-10(4-5-13(12)20(23)24)18-8-9-2-1-3-11(6-9)19(21)22/h1-7,18H,8H2
InChIKeyBJMIPRHMLBOZAB-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.13
Rot. Bonds5

About 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline

4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 133282731) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID133282731
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)12-7-10(4-5-13(12)20(23)24)18-8-9-2-1-3-11(6-9)19(21)22/h1-7,18H,8H2
InChIKeyBJMIPRHMLBOZAB-UHFFFAOYSA-N
XLogP4.13
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518806
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
CID 143012773
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline (CID 133282731) is 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline is O=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is BJMIPRHMLBOZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)12-7-10(4-5-13(12)20(23)24)18-8-9-2-1-3-11(6-9)19(21)22/h1-7,18H,8H2.
What are the key properties of 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline?
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 341.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 133282731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).