4-nitro-2-(trifluoromethoxy)aniline

C7H5F3N2O3 — CID 56973585

IUPAC4-nitro-2-(trifluoromethoxy)aniline
SMILESNc1ccc([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-3-4(12(13)14)1-2-5(6)11/h1-3H,11H2
InChIKeyFFDBXRVBNGKCDQ-UHFFFAOYSA-N
MW222.12 g/mol
LogP2.08
Rot. Bonds2

About 4-nitro-2-(trifluoromethoxy)aniline

4-nitro-2-(trifluoromethoxy)aniline (PubChem CID 56973585) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 4-nitro-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-nitro-2-(trifluoromethoxy)aniline
PubChem CID56973585
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name4-nitro-2-(trifluoromethoxy)aniline
SMILESNc1ccc([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-3-4(12(13)14)1-2-5(6)11/h1-3H,11H2
InChIKeyFFDBXRVBNGKCDQ-UHFFFAOYSA-N
XLogP2.08
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 52.08
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

1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
[4-nitro-2-(trifluoromethoxy)phenyl]hydrazine
CID 118807665
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
(2-amino-5-nitrophenyl) formate
CID 174961897
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline
CID 143809225
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
1-(2-amino-5-nitrophenoxy)ethanol
CID 70496099

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-nitro-2-(trifluoromethoxy)aniline (CID 56973585) is 4-nitro-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-nitro-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-nitro-2-(trifluoromethoxy)aniline is Nc1ccc([N+](=O)[O-])cc1OC(F)(F)F.
What is the InChIKey of 4-nitro-2-(trifluoromethoxy)aniline?
The InChIKey is FFDBXRVBNGKCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-3-4(12(13)14)1-2-5(6)11/h1-3H,11H2.
What are the key properties of 4-nitro-2-(trifluoromethoxy)aniline?
4-nitro-2-(trifluoromethoxy)aniline has a molecular weight of 222.12 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 56973585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).