3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline

C12H7Br2F3N2O — CID 106796476

IUPAC3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1cc(Br)cc(Oc2ncc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C12H7Br2F3N2O/c13-6-1-8(18)4-9(2-6)20-11-10(12(15,16)17)3-7(14)5-19-11/h1-5H,18H2
InChIKeyXFDIYPLLRDWJSN-UHFFFAOYSA-N
MW412.00 g/mol
LogP5.00
Rot. Bonds2

About 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline

3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline (PubChem CID 106796476) has the molecular formula C12H7Br2F3N2O and a molecular weight of 412.00 g/mol. Its IUPAC name is 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
PubChem CID106796476
Molecular FormulaC12H7Br2F3N2O
Molecular Weight412.00 g/mol
Exact Mass409.89
IUPAC Name3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1cc(Br)cc(Oc2ncc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C12H7Br2F3N2O/c13-6-1-8(18)4-9(2-6)20-11-10(12(15,16)17)3-7(14)5-19-11/h1-5H,18H2
InChIKeyXFDIYPLLRDWJSN-UHFFFAOYSA-N
XLogP5.00
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluoroaniline
CID 106796453
2-[4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanamine
CID 106796783
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 103589164
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 106796769
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine
CID 106796826
4-[(5-bromo-3-methyl-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
CID 79717904
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 106796775
5-bromo-2-(2-methylpropoxy)-3-(trifluoromethyl)pyridine
CID 134128575
3-bromo-5-[(5-fluoro-2-pyridinyl)oxy]aniline
CID 103589096
5-bromo-3-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 103583775
2-[2-[2-[2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethanol
CID 134489175
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-N-ethylethanamine
CID 106796823

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The IUPAC name of 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline (CID 106796476) is 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline.
What is the SMILES notation for 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The canonical SMILES for 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline is Nc1cc(Br)cc(Oc2ncc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The InChIKey is XFDIYPLLRDWJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2F3N2O/c13-6-1-8(18)4-9(2-6)20-11-10(12(15,16)17)3-7(14)5-19-11/h1-5H,18H2.
What are the key properties of 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline has a molecular weight of 412.00 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline is sourced from PubChem (CID 106796476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).