2-(3,6-difluoro-2-nitrophenyl)acetic acid

C8H5F2NO4 — CID 131580413

IUPAC2-(3,6-difluoro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4/c9-5-1-2-6(10)8(11(14)15)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyDQYOKZMBHDDMSF-UHFFFAOYSA-N
MW217.13 g/mol
LogP1.50
Rot. Bonds3

About 2-(3,6-difluoro-2-nitrophenyl)acetic acid

2-(3,6-difluoro-2-nitrophenyl)acetic acid (PubChem CID 131580413) has the molecular formula C8H5F2NO4 and a molecular weight of 217.13 g/mol. Its IUPAC name is 2-(3,6-difluoro-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(3,6-difluoro-2-nitrophenyl)acetic acid
PubChem CID131580413
Molecular FormulaC8H5F2NO4
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name2-(3,6-difluoro-2-nitrophenyl)acetic acid
SMILESO=C(O)Cc1c(F)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4/c9-5-1-2-6(10)8(11(14)15)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyDQYOKZMBHDDMSF-UHFFFAOYSA-N
XLogP1.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,6-difluoro-2-nitrophenyl)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

Related Compounds

2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
2-(3-amino-2,6-difluorophenyl)acetic acid
CID 18405488
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(2,3-difluoro-6-nitrophenyl)acetate
CID 86306842
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
CID 171011236
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-difluoro-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(3,6-difluoro-2-nitrophenyl)acetic acid (CID 131580413) is 2-(3,6-difluoro-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(3,6-difluoro-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(3,6-difluoro-2-nitrophenyl)acetic acid is O=C(O)Cc1c(F)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,6-difluoro-2-nitrophenyl)acetic acid?
The InChIKey is DQYOKZMBHDDMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4/c9-5-1-2-6(10)8(11(14)15)4(5)3-7(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(3,6-difluoro-2-nitrophenyl)acetic acid?
2-(3,6-difluoro-2-nitrophenyl)acetic acid has a molecular weight of 217.13 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-difluoro-2-nitrophenyl)acetic acid is sourced from PubChem (CID 131580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).