5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline

C14H12BrFN2O3 — CID 116737071

IUPAC5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCOc1ccccc1
InChIInChI=1S/C14H12BrFN2O3/c15-11-8-13(14(18(19)20)9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyXFHWXUUFLGYPFS-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.99
Rot. Bonds6

About 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline

5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline (PubChem CID 116737071) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
PubChem CID116737071
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCOc1ccccc1
InChIInChI=1S/C14H12BrFN2O3/c15-11-8-13(14(18(19)20)9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyXFHWXUUFLGYPFS-UHFFFAOYSA-N
XLogP3.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.99
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

4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 66110147
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-bromo-2-fluoro-N-(3-phenoxypropyl)aniline
CID 63488219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline (CID 116737071) is 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCCOc1ccccc1.
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline?
The InChIKey is XFHWXUUFLGYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c15-11-8-13(14(18(19)20)9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline?
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline has a molecular weight of 355.16 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 116737071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).