3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid

C11H10F3NO6 — CID 103224146

IUPAC3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCOCC(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10F3NO6/c1-20-5-9(10(16)17)21-8-3-2-6(11(12,13)14)4-7(8)15(18)19/h2-4,9H,5H2,1H3,(H,16,17)
InChIKeyVONFZPAZENFPHI-UHFFFAOYSA-N
MW309.20 g/mol
LogP2.09
Rot. Bonds6

About 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid

3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 103224146) has the molecular formula C11H10F3NO6 and a molecular weight of 309.20 g/mol. Its IUPAC name is 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID103224146
Molecular FormulaC11H10F3NO6
Molecular Weight309.20 g/mol
Exact Mass309.05
IUPAC Name3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESCOCC(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10F3NO6/c1-20-5-9(10(16)17)21-8-3-2-6(11(12,13)14)4-7(8)15(18)19/h2-4,9H,5H2,1H3,(H,16,17)
InChIKeyVONFZPAZENFPHI-UHFFFAOYSA-N
XLogP2.09
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.09
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-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163569920
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
2-(4-chloro-2-nitrophenoxy)-3-methoxypropanehydrazide
CID 103229241
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 159678987
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid (CID 103224146) is 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid is COCC(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is VONFZPAZENFPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO6/c1-20-5-9(10(16)17)21-8-3-2-6(11(12,13)14)4-7(8)15(18)19/h2-4,9H,5H2,1H3,(H,16,17).
What are the key properties of 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid?
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 309.20 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 103224146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).