[6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine

C12H9BrF3N3O — CID 176754825

IUPAC[6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine
SMILESNCc1ccc(Oc2ccc(C(F)(F)F)nc2Br)nc1
InChIInChI=1S/C12H9BrF3N3O/c13-11-8(2-3-9(19-11)12(14,15)16)20-10-4-1-7(5-17)6-18-10/h1-4,6H,5,17H2
InChIKeyNICVLFPXVIHSAK-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.51
Rot. Bonds3

About [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine

[6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine (PubChem CID 176754825) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine
PubChem CID176754825
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name[6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine
SMILESNCc1ccc(Oc2ccc(C(F)(F)F)nc2Br)nc1
InChIInChI=1S/C12H9BrF3N3O/c13-11-8(2-3-9(19-11)12(14,15)16)20-10-4-1-7(5-17)6-18-10/h1-4,6H,5,17H2
InChIKeyNICVLFPXVIHSAK-UHFFFAOYSA-N
XLogP3.51
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine
CID 155289861
[4-[(5-methoxy-2-pyridinyl)oxy]-3-(trifluoromethyl)phenyl]methanamine
CID 106504792
[6-(2-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103011231
[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridinyl]methanamine
CID 176908126
[6-(2-ethoxyphenoxy)-3-pyridinyl]methanamine
CID 16793659
[6-(2-tert-butyl-4-methoxyphenoxy)-3-pyridinyl]methanamine
CID 16786203
[6-(2-fluoropropan-2-yl)-3-pyridinyl]methanamine
CID 142385904
[6-(2-propan-2-ylphenoxy)-3-pyridinyl]methanamine
CID 16781989
(6-bromo-3-pyridinyl)methanamine
CID 22450529
[6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-pyridinyl]methanamine
CID 116820253
[6-(2-prop-1-enylphenoxy)-3-pyridinyl]methanamine
CID 76938461
[4-pyridin-2-yloxy-3-(trifluoromethyl)phenyl]methanamine
CID 115468298

Frequently Asked Questions

What is the IUPAC name of [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine?
The IUPAC name of [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine (CID 176754825) is [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine?
The canonical SMILES for [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine is NCc1ccc(Oc2ccc(C(F)(F)F)nc2Br)nc1.
What is the InChIKey of [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine?
The InChIKey is NICVLFPXVIHSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c13-11-8(2-3-9(19-11)12(14,15)16)20-10-4-1-7(5-17)6-18-10/h1-4,6H,5,17H2.
What are the key properties of [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine?
[6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine has a molecular weight of 348.12 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-bromo-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methanamine is sourced from PubChem (CID 176754825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).