2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid

C8H4BrClFNO5 — CID 79356852

IUPAC2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid
SMILESO=C(O)C(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4BrClFNO5/c9-4-1-3(10)2-5(12(15)16)6(4)17-7(11)8(13)14/h1-2,7H,(H,13,14)
InChIKeySQMJCYOVMACZMF-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.77
Rot. Bonds4

About 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid

2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid (PubChem CID 79356852) has the molecular formula C8H4BrClFNO5 and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid
PubChem CID79356852
Molecular FormulaC8H4BrClFNO5
Molecular Weight328.48 g/mol
Exact Mass326.89
IUPAC Name2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid
SMILESO=C(O)C(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4BrClFNO5/c9-4-1-3(10)2-5(12(15)16)6(4)17-7(11)8(13)14/h1-2,7H,(H,13,14)
InChIKeySQMJCYOVMACZMF-UHFFFAOYSA-N
XLogP2.77
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.77
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-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid?
The IUPAC name of 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid (CID 79356852) is 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid.
What is the SMILES notation for 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid?
The canonical SMILES for 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid is O=C(O)C(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid?
The InChIKey is SQMJCYOVMACZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFNO5/c9-4-1-3(10)2-5(12(15)16)6(4)17-7(11)8(13)14/h1-2,7H,(H,13,14).
What are the key properties of 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid?
2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid has a molecular weight of 328.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-6-nitrophenoxy)-2-fluoroacetic acid is sourced from PubChem (CID 79356852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).