2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid

C12H12F3NO6 — CID 164549839

IUPAC2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid
SMILESCOCCOc1cc(C(F)(F)F)c([N+](=O)[O-])cc1CC(=O)O
InChIInChI=1S/C12H12F3NO6/c1-21-2-3-22-10-6-8(12(13,14)15)9(16(19)20)4-7(10)5-11(17)18/h4,6H,2-3,5H2,1H3,(H,17,18)
InChIKeyVJZABJJWCYJRQL-UHFFFAOYSA-N
MW323.22 g/mol
LogP2.27
Rot. Bonds7

About 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid

2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549839) has the molecular formula C12H12F3NO6 and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID164549839
Molecular FormulaC12H12F3NO6
Molecular Weight323.22 g/mol
Exact Mass323.06
IUPAC Name2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid
SMILESCOCCOc1cc(C(F)(F)F)c([N+](=O)[O-])cc1CC(=O)O
InChIInChI=1S/C12H12F3NO6/c1-21-2-3-22-10-6-8(12(13,14)15)9(16(19)20)4-7(10)5-11(17)18/h4,6H,2-3,5H2,1H3,(H,17,18)
InChIKeyVJZABJJWCYJRQL-UHFFFAOYSA-N
XLogP2.27
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
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'}

Analyze 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid (CID 164549839) is 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid is COCCOc1cc(C(F)(F)F)c([N+](=O)[O-])cc1CC(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VJZABJJWCYJRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO6/c1-21-2-3-22-10-6-8(12(13,14)15)9(16(19)20)4-7(10)5-11(17)18/h4,6H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid?
2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 323.22 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).