N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline

C13H7BrF4N2O2 — CID 142346232

IUPACN-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(C(F)(F)F)cc2F)c(Br)c1
InChIInChI=1S/C13H7BrF4N2O2/c14-9-6-8(20(21)22)2-4-11(9)19-12-3-1-7(5-10(12)15)13(16,17)18/h1-6,19H
InChIKeyRAODXTMNEZXPGQ-UHFFFAOYSA-N
MW379.11 g/mol
LogP5.26
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline

N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 142346232) has the molecular formula C13H7BrF4N2O2 and a molecular weight of 379.11 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline
PubChem CID142346232
Molecular FormulaC13H7BrF4N2O2
Molecular Weight379.11 g/mol
Exact Mass377.96
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(C(F)(F)F)cc2F)c(Br)c1
InChIInChI=1S/C13H7BrF4N2O2/c14-9-6-8(20(21)22)2-4-11(9)19-12-3-1-7(5-10(12)15)13(16,17)18/h1-6,19H
InChIKeyRAODXTMNEZXPGQ-UHFFFAOYSA-N
XLogP5.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.11
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline (CID 142346232) is N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(Nc2ccc(C(F)(F)F)cc2F)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is RAODXTMNEZXPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF4N2O2/c14-9-6-8(20(21)22)2-4-11(9)19-12-3-1-7(5-10(12)15)13(16,17)18/h1-6,19H.
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline?
N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 379.11 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 142346232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).