2-bromo-N,N,6-trifluoro-4-nitroaniline

C6H2BrF3N2O2 — CID 88812317

IUPAC2-bromo-N,N,6-trifluoro-4-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(N(F)F)c(Br)c1
InChIInChI=1S/C6H2BrF3N2O2/c7-4-1-3(12(13)14)2-5(8)6(4)11(9)10/h1-2H
InChIKeyMWVSMMNTXRDQQA-UHFFFAOYSA-N
MW270.99 g/mol
LogP3.07
Rot. Bonds2

About 2-bromo-N,N,6-trifluoro-4-nitroaniline

2-bromo-N,N,6-trifluoro-4-nitroaniline (PubChem CID 88812317) has the molecular formula C6H2BrF3N2O2 and a molecular weight of 270.99 g/mol. Its IUPAC name is 2-bromo-N,N,6-trifluoro-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N,N,6-trifluoro-4-nitroaniline
PubChem CID88812317
Molecular FormulaC6H2BrF3N2O2
Molecular Weight270.99 g/mol
Exact Mass269.93
IUPAC Name2-bromo-N,N,6-trifluoro-4-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(N(F)F)c(Br)c1
InChIInChI=1S/C6H2BrF3N2O2/c7-4-1-3(12(13)14)2-5(8)6(4)11(9)10/h1-2H
InChIKeyMWVSMMNTXRDQQA-UHFFFAOYSA-N
XLogP3.07
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.99
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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 2-bromo-N,N,6-trifluoro-4-nitroaniline?
The IUPAC name of 2-bromo-N,N,6-trifluoro-4-nitroaniline (CID 88812317) is 2-bromo-N,N,6-trifluoro-4-nitroaniline.
What is the SMILES notation for 2-bromo-N,N,6-trifluoro-4-nitroaniline?
The canonical SMILES for 2-bromo-N,N,6-trifluoro-4-nitroaniline is O=[N+]([O-])c1cc(F)c(N(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-N,N,6-trifluoro-4-nitroaniline?
The InChIKey is MWVSMMNTXRDQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3N2O2/c7-4-1-3(12(13)14)2-5(8)6(4)11(9)10/h1-2H.
What are the key properties of 2-bromo-N,N,6-trifluoro-4-nitroaniline?
2-bromo-N,N,6-trifluoro-4-nitroaniline has a molecular weight of 270.99 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N,6-trifluoro-4-nitroaniline is sourced from PubChem (CID 88812317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).