2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline

C13H10BrFN2O3 — CID 107352443

IUPAC2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
SMILESNc1c(COc2cc(F)ccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O3/c14-10-5-4-9(15)6-12(10)20-7-8-2-1-3-11(13(8)16)17(18)19/h1-6H,7,16H2
InChIKeyAFDDIHRYUOCZEK-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.66
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline

2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline (PubChem CID 107352443) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
PubChem CID107352443
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
SMILESNc1c(COc2cc(F)ccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O3/c14-10-5-4-9(15)6-12(10)20-7-8-2-1-3-11(13(8)16)17(18)19/h1-6H,7,16H2
InChIKeyAFDDIHRYUOCZEK-UHFFFAOYSA-N
XLogP3.66
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(2-bromo-5-fluorophenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353395
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
[2-[(2-bromo-4-fluorophenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353292
3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
CID 107347993
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-[(2-amino-3-nitrophenyl)methoxy]benzamide
CID 107352179
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539
1-bromo-4-fluoro-2-[(2-fluorophenyl)methoxy]benzene
CID 79020415
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
CID 107348758
2-[2-[(2-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460810

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline?
The IUPAC name of 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline (CID 107352443) is 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline is Nc1c(COc2cc(F)ccc2Br)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline?
The InChIKey is AFDDIHRYUOCZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-10-5-4-9(15)6-12(10)20-7-8-2-1-3-11(13(8)16)17(18)19/h1-6H,7,16H2.
What are the key properties of 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline?
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline has a molecular weight of 341.14 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline is sourced from PubChem (CID 107352443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).