2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid

C8H3BrClF2NO5 — CID 43651978

IUPAC2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3BrClF2NO5/c9-4-1-3(10)2-5(13(16)17)6(4)18-8(11,12)7(14)15/h1-2H,(H,14,15)
InChIKeyMOVPMZPHOSNGKZ-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid

2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid (PubChem CID 43651978) has the molecular formula C8H3BrClF2NO5 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid
PubChem CID43651978
Molecular FormulaC8H3BrClF2NO5
Molecular Weight346.47 g/mol
Exact Mass344.89
IUPAC Name2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3BrClF2NO5/c9-4-1-3(10)2-5(13(16)17)6(4)18-8(11,12)7(14)15/h1-2H,(H,14,15)
InChIKeyMOVPMZPHOSNGKZ-UHFFFAOYSA-N
XLogP3.07
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.07
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)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid (CID 43651978) is 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid is O=C(O)C(F)(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid?
The InChIKey is MOVPMZPHOSNGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF2NO5/c9-4-1-3(10)2-5(13(16)17)6(4)18-8(11,12)7(14)15/h1-2H,(H,14,15).
What are the key properties of 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid?
2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetic acid has a molecular weight of 346.47 g/mol, XLogP of 3.07, 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)-2,2-difluoroacetic acid is sourced from PubChem (CID 43651978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).