2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid

C11H11F3N2O5 — CID 79468494

IUPAC2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)8-5-7(1-2-9(8)16(19)20)15-3-4-21-6-10(17)18/h1-2,5,15H,3-4,6H2,(H,17,18)
InChIKeyZZPXJQGTFLPIAO-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.13
Rot. Bonds7

About 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid

2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid (PubChem CID 79468494) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
PubChem CID79468494
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)8-5-7(1-2-9(8)16(19)20)15-3-4-21-6-10(17)18/h1-2,5,15H,3-4,6H2,(H,17,18)
InChIKeyZZPXJQGTFLPIAO-UHFFFAOYSA-N
XLogP2.13
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid (CID 79468494) is 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid is O=C(O)COCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid?
The InChIKey is ZZPXJQGTFLPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)8-5-7(1-2-9(8)16(19)20)15-3-4-21-6-10(17)18/h1-2,5,15H,3-4,6H2,(H,17,18).
What are the key properties of 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid?
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid has a molecular weight of 308.21 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid is sourced from PubChem (CID 79468494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).