2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid

C8H4ClF2NO4 — CID 23125473

IUPAC2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4ClF2NO4/c9-5-2-1-4(3-6(5)12(15)16)8(10,11)7(13)14/h1-3H,(H,13,14)
InChIKeyGEDGAUNNTSPGFD-UHFFFAOYSA-N
MW251.57 g/mol
LogP2.42
Rot. Bonds3

About 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid

2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid (PubChem CID 23125473) has the molecular formula C8H4ClF2NO4 and a molecular weight of 251.57 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
PubChem CID23125473
Molecular FormulaC8H4ClF2NO4
Molecular Weight251.57 g/mol
Exact Mass250.98
IUPAC Name2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4ClF2NO4/c9-5-2-1-4(3-6(5)12(15)16)8(10,11)7(13)14/h1-3H,(H,13,14)
InChIKeyGEDGAUNNTSPGFD-UHFFFAOYSA-N
XLogP2.42
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.57
LogP ≤ 52.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid (CID 23125473) is 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The InChIKey is GEDGAUNNTSPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4/c9-5-2-1-4(3-6(5)12(15)16)8(10,11)7(13)14/h1-3H,(H,13,14).
What are the key properties of 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid has a molecular weight of 251.57 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 23125473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).