2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid

C12H7F2NO4S — CID 126539500

IUPAC2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid
SMILESO=C(O)C(F)(F)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7F2NO4S/c13-12(14,11(16)17)8-1-2-9(7-3-4-20-6-7)10(5-8)15(18)19/h1-6H,(H,16,17)
InChIKeyVRWQHKPKIUWYGS-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.50
Rot. Bonds4

About 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid

2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid (PubChem CID 126539500) has the molecular formula C12H7F2NO4S and a molecular weight of 299.25 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid
PubChem CID126539500
Molecular FormulaC12H7F2NO4S
Molecular Weight299.25 g/mol
Exact Mass299.01
IUPAC Name2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid
SMILESO=C(O)C(F)(F)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7F2NO4S/c13-12(14,11(16)17)8-1-2-9(7-3-4-20-6-7)10(5-8)15(18)19/h1-6H,(H,16,17)
InChIKeyVRWQHKPKIUWYGS-UHFFFAOYSA-N
XLogP3.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid (CID 126539500) is 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid is O=C(O)C(F)(F)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid?
The InChIKey is VRWQHKPKIUWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NO4S/c13-12(14,11(16)17)8-1-2-9(7-3-4-20-6-7)10(5-8)15(18)19/h1-6H,(H,16,17).
What are the key properties of 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid?
2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid has a molecular weight of 299.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid is sourced from PubChem (CID 126539500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).