5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline

C10H9BrF4N2O2 — CID 116737267

IUPAC5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCCC(F)(F)F
InChIInChI=1S/C10H9BrF4N2O2/c11-6-4-8(9(17(18)19)5-7(6)12)16-3-1-2-10(13,14)15/h4-5,16H,1-3H2
InChIKeyFQKBAUJOTQLUIM-UHFFFAOYSA-N
MW345.09 g/mol
LogP4.25
Rot. Bonds5

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

5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 116737267) has the molecular formula C10H9BrF4N2O2 and a molecular weight of 345.09 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID116737267
Molecular FormulaC10H9BrF4N2O2
Molecular Weight345.09 g/mol
Exact Mass343.98
IUPAC Name5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCCC(F)(F)F
InChIInChI=1S/C10H9BrF4N2O2/c11-6-4-8(9(17(18)19)5-7(6)12)16-3-1-2-10(13,14)15/h4-5,16H,1-3H2
InChIKeyFQKBAUJOTQLUIM-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
2-(5-bromo-4-fluoro-2-nitroanilino)-N,N-dimethylethanesulfonamide
CID 106338797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline (CID 116737267) is 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCCCC(F)(F)F.
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is FQKBAUJOTQLUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4N2O2/c11-6-4-8(9(17(18)19)5-7(6)12)16-3-1-2-10(13,14)15/h4-5,16H,1-3H2.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline?
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 345.09 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 116737267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).