2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine

C9H10BrFN2O3 — CID 116739714

IUPAC2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
SMILESCNCCOc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrFN2O3/c1-12-2-3-16-9-4-6(10)7(11)5-8(9)13(14)15/h4-5,12H,2-3H2,1H3
InChIKeyKXRVPQUNNLZCCP-UHFFFAOYSA-N
MW293.09 g/mol
LogP2.09
Rot. Bonds5

About 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine

2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine (PubChem CID 116739714) has the molecular formula C9H10BrFN2O3 and a molecular weight of 293.09 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
PubChem CID116739714
Molecular FormulaC9H10BrFN2O3
Molecular Weight293.09 g/mol
Exact Mass291.99
IUPAC Name2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
SMILESCNCCOc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrFN2O3/c1-12-2-3-16-9-4-6(10)7(11)5-8(9)13(14)15/h4-5,12H,2-3H2,1H3
InChIKeyKXRVPQUNNLZCCP-UHFFFAOYSA-N
XLogP2.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-iodo-2-nitrophenoxy)-N-methylethanamine
CID 66080361
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine?
The IUPAC name of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine (CID 116739714) is 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine is CNCCOc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine?
The InChIKey is KXRVPQUNNLZCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O3/c1-12-2-3-16-9-4-6(10)7(11)5-8(9)13(14)15/h4-5,12H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine?
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine has a molecular weight of 293.09 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 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-methylethanamine is sourced from PubChem (CID 116739714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).