2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine

C10H12BrFN2O3 — CID 90376122

IUPAC2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O3/c1-13(2)3-4-17-10-5-7(11)8(12)6-9(10)14(15)16/h5-6H,3-4H2,1-2H3
InChIKeyOFWKMLJNWZZEMF-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.44
Rot. Bonds5

About 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine

2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine (PubChem CID 90376122) has the molecular formula C10H12BrFN2O3 and a molecular weight of 307.12 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine
PubChem CID90376122
Molecular FormulaC10H12BrFN2O3
Molecular Weight307.12 g/mol
Exact Mass306.00
IUPAC Name2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O3/c1-13(2)3-4-17-10-5-7(11)8(12)6-9(10)14(15)16/h5-6H,3-4H2,1-2H3
InChIKeyOFWKMLJNWZZEMF-UHFFFAOYSA-N
XLogP2.44
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.44
H-Bond Donors ≤ 50
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-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine?
The IUPAC name of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine (CID 90376122) is 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine is CN(C)CCOc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine?
The InChIKey is OFWKMLJNWZZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O3/c1-13(2)3-4-17-10-5-7(11)8(12)6-9(10)14(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine?
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine has a molecular weight of 307.12 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine is sourced from PubChem (CID 90376122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).