2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine

C30H24BBrF6N6O2 — CID 162183603

IUPAC2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESFC(F)(F)c1ccc(Br)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cn2)ccn1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C12H15BN2O2.C12H6F3N3.C6H3BrF3N/c1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-16-11-6-8(4-5-17-11)10-3-2-9(7-18-10)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10/h6-8H,1-4H3;2-7H;1-3H
InChIKeyZPJFVKIYJVWCGR-UHFFFAOYSA-N
MW705.27 g/mol
LogP8.51
Rot. Bonds2

About 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine

2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine (PubChem CID 162183603) has the molecular formula C30H24BBrF6N6O2 and a molecular weight of 705.27 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
PubChem CID162183603
Molecular FormulaC30H24BBrF6N6O2
Molecular Weight705.27 g/mol
Exact Mass704.11
IUPAC Name2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESFC(F)(F)c1ccc(Br)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cn2)ccn1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C12H15BN2O2.C12H6F3N3.C6H3BrF3N/c1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-16-11-6-8(4-5-17-11)10-3-2-9(7-18-10)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10/h6-8H,1-4H3;2-7H;1-3H
InChIKeyZPJFVKIYJVWCGR-UHFFFAOYSA-N
XLogP8.51
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.27
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157258892
2-Bromo-3-fluoro-4-iodo-6-methylpyridine;5-(2-bromo-3-fluoro-6-methyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 157523361
5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158266608
6-Bromopyridin-2-amine;5-bromo-2-(trifluoromethyl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-amine
CID 158323811
6-Bromopyridin-2-amine;5-bromo-2-(trifluoromethyl)pyrimidine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-amine
CID 158783632
2-bromopyridine;bis(iridium);(2-isocyano-3-pyridinyl)boronic acid;2-isocyano-3-pyridin-2-ylpyridine;bis(2-isocyano-3-pyridin-2-yl-4H-pyridin-4-ide);bis(propan-2-ol);trifluoromethanesulfonate
CID 158885795
CID 159227416
CID 159227416
6-Chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 159285272
6-Fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 159438237
6-Bromopyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 160925868
5-Bromo-3-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine;3-(trifluoromethyl)pyridin-2-amine
CID 161833786
6-Bromopyridin-2-amine;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 161856492

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine (CID 162183603) is 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine is FC(F)(F)c1ccc(Br)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)cn2)ccn1.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The InChIKey is ZPJFVKIYJVWCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O2.C12H6F3N3.C6H3BrF3N/c1-11(2)12(3,4)17-13(16-11)9-6-7-15-10(8-9)14-5;1-16-11-6-8(4-5-17-11)10-3-2-9(7-18-10)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10/h6-8H,1-4H3;2-7H;1-3H.
What are the key properties of 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine has a molecular weight of 705.27 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)pyridine;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-isocyano-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine is sourced from PubChem (CID 162183603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).