[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine

C11H7BrF4N4 — CID 122455845

IUPAC[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
SMILESNCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)c(Br)n1
InChIInChI=1S/C11H7BrF4N4/c12-9-8(13)7(1-6(2-17)20-9)5-3-18-10(19-4-5)11(14,15)16/h1,3-4H,2,17H2
InChIKeyKTUDSXYKDLMIBZ-UHFFFAOYSA-N
MW351.10 g/mol
LogP2.92
Rot. Bonds2

About [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine

[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine (PubChem CID 122455845) has the molecular formula C11H7BrF4N4 and a molecular weight of 351.10 g/mol. Its IUPAC name is [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
PubChem CID122455845
Molecular FormulaC11H7BrF4N4
Molecular Weight351.10 g/mol
Exact Mass349.98
IUPAC Name[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
SMILESNCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)c(Br)n1
InChIInChI=1S/C11H7BrF4N4/c12-9-8(13)7(1-6(2-17)20-9)5-3-18-10(19-4-5)11(14,15)16/h1,3-4H,2,17H2
InChIKeyKTUDSXYKDLMIBZ-UHFFFAOYSA-N
XLogP2.92
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.10
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
The IUPAC name of [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine (CID 122455845) is [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
The canonical SMILES for [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine is NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)c(Br)n1.
What is the InChIKey of [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
The InChIKey is KTUDSXYKDLMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N4/c12-9-8(13)7(1-6(2-17)20-9)5-3-18-10(19-4-5)11(14,15)16/h1,3-4H,2,17H2.
What are the key properties of [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine has a molecular weight of 351.10 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 122455845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).