5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine

C11H5Br2F4N3 — CID 122456046

IUPAC5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESFc1c(-c2cnc(C(F)(F)F)nc2)cc(CBr)nc1Br
InChIInChI=1S/C11H5Br2F4N3/c12-2-6-1-7(8(14)9(13)20-6)5-3-18-10(19-4-5)11(15,16)17/h1,3-4H,2H2
InChIKeyDEEIGHUWPXXHRU-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.35
Rot. Bonds2

About 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine

5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 122456046) has the molecular formula C11H5Br2F4N3 and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
PubChem CID122456046
Molecular FormulaC11H5Br2F4N3
Molecular Weight414.98 g/mol
Exact Mass412.88
IUPAC Name5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESFc1c(-c2cnc(C(F)(F)F)nc2)cc(CBr)nc1Br
InChIInChI=1S/C11H5Br2F4N3/c12-2-6-1-7(8(14)9(13)20-6)5-3-18-10(19-4-5)11(15,16)17/h1,3-4H,2H2
InChIKeyDEEIGHUWPXXHRU-UHFFFAOYSA-N
XLogP4.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-4-(trifluoromethyl)pyrimidine
CID 2795672
4-(Pyridin-4-yl)pyrimidine
CID 12450581
4-(4-Bromophenyl)-2-methylpyrimidine
CID 2819637
4-(3-Bromophenyl)-6-pyridin-3-ylpyrimidine
CID 162644727
2-Methyl-4-(pyridin-4-yl)pyrimidine
CID 12450580
2-Chloro-4-(2-fluoropyridin-4-yl)pyrimidine
CID 640536
5-(3-Bromo-4-pyridinyl)-4-cyclopropylpyrimidin-2-amine
CID 118709186
5-(2-Bromopyridin-4-yl)-4-cyclopropylpyrimidin-2-amine
CID 118709190
4-(2-Bromophenyl)-6-pyridin-3-ylpyrimidine
CID 162656267
4-Bromo-2-(4-fluorophenyl)pyrimidine
CID 599771
4-(Difluoromethyl)-2-phenylpyrimidine
CID 17856607
4-Bromo-2-(3-fluorophenyl)pyrimidine
CID 49758246

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine (CID 122456046) is 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine is Fc1c(-c2cnc(C(F)(F)F)nc2)cc(CBr)nc1Br.
What is the InChIKey of 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is DEEIGHUWPXXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br2F4N3/c12-2-6-1-7(8(14)9(13)20-6)5-3-18-10(19-4-5)11(15,16)17/h1,3-4H,2H2.
What are the key properties of 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 414.98 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-6-(bromomethyl)-3-fluoro-4-pyridinyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122456046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).