5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile

C28H20BrF5N4 — CID 159704613

IUPAC5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESCc1ccc(Br)cn1.N#CC(c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1.N#CCc1ccc(F)cc1
InChIInChI=1S/C14H8F4N2.C8H6FN.C6H6BrN/c15-11-4-1-9(2-5-11)12(7-19)10-3-6-13(20-8-10)14(16,17)18;9-8-3-1-7(2-4-8)5-6-10;1-5-2-3-6(7)4-8-5/h1-6,8,12H;1-4H,5H2;2-4H,1H3
InChIKeyMYAZPLNZVHSRKF-UHFFFAOYSA-N
MW587.39 g/mol
LogP7.94
Rot. Bonds3

About 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile

5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 159704613) has the molecular formula C28H20BrF5N4 and a molecular weight of 587.39 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID159704613
Molecular FormulaC28H20BrF5N4
Molecular Weight587.39 g/mol
Exact Mass586.08
IUPAC Name5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESCc1ccc(Br)cn1.N#CC(c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1.N#CCc1ccc(F)cc1
InChIInChI=1S/C14H8F4N2.C8H6FN.C6H6BrN/c15-11-4-1-9(2-5-11)12(7-19)10-3-6-13(20-8-10)14(16,17)18;9-8-3-1-7(2-4-8)5-6-10;1-5-2-3-6(7)4-8-5/h1-6,8,12H;1-4H,5H2;2-4H,1H3
InChIKeyMYAZPLNZVHSRKF-UHFFFAOYSA-N
XLogP7.94
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.39
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 159704613) is 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile is Cc1ccc(Br)cn1.N#CC(c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1.N#CCc1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is MYAZPLNZVHSRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2.C8H6FN.C6H6BrN/c15-11-4-1-9(2-5-11)12(7-19)10-3-6-13(20-8-10)14(16,17)18;9-8-3-1-7(2-4-8)5-6-10;1-5-2-3-6(7)4-8-5/h1-6,8,12H;1-4H,5H2;2-4H,1H3.
What are the key properties of 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 587.39 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 159704613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).