ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate

C10H7BrClF2NO5 — CID 66453494

IUPACethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClF2NO5/c1-2-19-9(16)10(13,14)20-8-6(11)3-5(12)4-7(8)15(17)18/h3-4H,2H2,1H3
InChIKeyAKBGYEZSBGZUIH-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.55
Rot. Bonds5

About ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate

ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate (PubChem CID 66453494) has the molecular formula C10H7BrClF2NO5 and a molecular weight of 374.52 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate
PubChem CID66453494
Molecular FormulaC10H7BrClF2NO5
Molecular Weight374.52 g/mol
Exact Mass372.92
IUPAC Nameethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClF2NO5/c1-2-19-9(16)10(13,14)20-8-6(11)3-5(12)4-7(8)15(17)18/h3-4H,2H2,1H3
InChIKeyAKBGYEZSBGZUIH-UHFFFAOYSA-N
XLogP3.55
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate (CID 66453494) is ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate?
The InChIKey is AKBGYEZSBGZUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF2NO5/c1-2-19-9(16)10(13,14)20-8-6(11)3-5(12)4-7(8)15(17)18/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate?
ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate has a molecular weight of 374.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-chloro-6-nitrophenoxy)-2,2-difluoroacetate is sourced from PubChem (CID 66453494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).