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

C12H8BrF3N2O — CID 103589164

IUPAC3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1cc(Br)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C12H8BrF3N2O/c13-8-3-9(17)5-10(4-8)19-11-2-1-7(6-18-11)12(14,15)16/h1-6H,17H2
InChIKeyCTRRPAUMPCYZJL-UHFFFAOYSA-N
MW333.11 g/mol
LogP4.24
Rot. Bonds2

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

3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (PubChem CID 103589164) has the molecular formula C12H8BrF3N2O and a molecular weight of 333.11 g/mol. Its IUPAC name is 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
PubChem CID103589164
Molecular FormulaC12H8BrF3N2O
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESNc1cc(Br)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C12H8BrF3N2O/c13-8-3-9(17)5-10(4-8)19-11-2-1-7(6-18-11)12(14,15)16/h1-6H,17H2
InChIKeyCTRRPAUMPCYZJL-UHFFFAOYSA-N
XLogP4.24
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 54.24
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

3-bromo-5-[(5-fluoro-2-pyridinyl)oxy]aniline
CID 103589096
3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 13490922
5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 65429611
3-bromo-5-quinoxalin-2-yloxyaniline
CID 103589192
3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 106796476
2-(5-bromo-2-methylphenoxy)-5-(trifluoromethyl)pyridine
CID 66876057
2-[3-bromo-5-(chloromethyl)phenoxy]-5-(trifluoromethyl)pyridine;2-[3-bromo-5-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
CID 162114595
2-(4-phenylphenoxy)-5-(trifluoromethyl)pyridine
CID 894657
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 99771190
5-methoxy-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 16776346
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 54593529

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The IUPAC name of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (CID 103589164) is 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.
What is the SMILES notation for 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The canonical SMILES for 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline is Nc1cc(Br)cc(Oc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The InChIKey is CTRRPAUMPCYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O/c13-8-3-9(17)5-10(4-8)19-11-2-1-7(6-18-11)12(14,15)16/h1-6H,17H2.
What are the key properties of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline has a molecular weight of 333.11 g/mol, XLogP of 4.24, 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-(trifluoromethyl)-2-pyridinyl]oxy]aniline is sourced from PubChem (CID 103589164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).