4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline

C13H10BrFN2O3 — CID 69499298

IUPAC4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
SMILESNc1c(OCc2ccc(F)cc2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O3/c14-9-5-11(17(18)19)13(16)12(6-9)20-7-8-1-3-10(15)4-2-8/h1-6H,7,16H2
InChIKeyKCJIFWDOKXAMDN-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.66
Rot. Bonds4

About 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline

4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline (PubChem CID 69499298) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
PubChem CID69499298
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
SMILESNc1c(OCc2ccc(F)cc2)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrFN2O3/c14-9-5-11(17(18)19)13(16)12(6-9)20-7-8-1-3-10(15)4-2-8/h1-6H,7,16H2
InChIKeyKCJIFWDOKXAMDN-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

5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-(4-bromo-2-nitro-6-phenylmethoxyphenyl)acetamide
CID 91054611
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline?
The IUPAC name of 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline (CID 69499298) is 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline.
What is the SMILES notation for 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline?
The canonical SMILES for 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline is Nc1c(OCc2ccc(F)cc2)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline?
The InChIKey is KCJIFWDOKXAMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-9-5-11(17(18)19)13(16)12(6-9)20-7-8-1-3-10(15)4-2-8/h1-6H,7,16H2.
What are the key properties of 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline?
4-bromo-2-[(4-fluorophenyl)methoxy]-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 4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline is sourced from PubChem (CID 69499298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).