3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H24BBrF4N4O2 — CID 159825503

IUPAC3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESFc1ccncc1Br.[C-]#[N+]c1ccc(F)c(-c2cnccc2F)c1.[C-]#[N+]c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H15BFNO2.C12H6F2N2.C5H3BrFN/c1-12(2)13(3,4)18-14(17-12)10-8-9(16-5)6-7-11(10)15;1-15-8-2-3-11(13)9(6-8)10-7-16-5-4-12(10)14;6-4-3-8-2-1-5(4)7/h6-8H,1-4H3;2-7H;1-3H
InChIKeyNMTYTSSVWYVGFF-UHFFFAOYSA-N
MW639.26 g/mol
LogP8.24
Rot. Bonds2

About 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159825503) has the molecular formula C30H24BBrF4N4O2 and a molecular weight of 639.26 g/mol. Its IUPAC name is 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159825503
Molecular FormulaC30H24BBrF4N4O2
Molecular Weight639.26 g/mol
Exact Mass638.11
IUPAC Name3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESFc1ccncc1Br.[C-]#[N+]c1ccc(F)c(-c2cnccc2F)c1.[C-]#[N+]c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H15BFNO2.C12H6F2N2.C5H3BrFN/c1-12(2)13(3,4)18-14(17-12)10-8-9(16-5)6-7-11(10)15;1-15-8-2-3-11(13)9(6-8)10-7-16-5-4-12(10)14;6-4-3-8-2-1-5(4)7/h6-8H,1-4H3;2-7H;1-3H
InChIKeyNMTYTSSVWYVGFF-UHFFFAOYSA-N
XLogP8.24
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.26
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-Difluorophenyl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)pyridine
CID 88918296
2-(3-Fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182489
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 157079403
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 159251434
3-Bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159418327
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 159704613
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
2-Bromopyridine;[3-(trifluoromethyl)phenyl]boronic acid;2-[3-(trifluoromethyl)phenyl]pyridine
CID 160104321
5-Bromo-2-fluoropyridine;2-(4-fluorophenyl)acetonitrile;2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 160136271
4-Bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 160537372

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159825503) is 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Fc1ccncc1Br.[C-]#[N+]c1ccc(F)c(-c2cnccc2F)c1.[C-]#[N+]c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NMTYTSSVWYVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO2.C12H6F2N2.C5H3BrFN/c1-12(2)13(3,4)18-14(17-12)10-8-9(16-5)6-7-11(10)15;1-15-8-2-3-11(13)9(6-8)10-7-16-5-4-12(10)14;6-4-3-8-2-1-5(4)7/h6-8H,1-4H3;2-7H;1-3H.
What are the key properties of 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 639.26 g/mol, XLogP of 8.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoropyridine;4-fluoro-3-(2-fluoro-5-isocyanophenyl)pyridine;2-(2-fluoro-5-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159825503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).