lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate

C19H27BBrF2LiN2O3 — CID 160699381

IUPAClithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
SMILESCC(C)OB(OC(C)C)c1ccc(F)cn1.CC(C)[O-].Fc1ccc(Br)nc1.[Li+]
InChIInChI=1S/C11H17BFNO2.C5H3BrFN.C3H7O.Li/c1-8(2)15-12(16-9(3)4)11-6-5-10(13)7-14-11;6-5-2-1-4(7)3-8-5;1-3(2)4;/h5-9H,1-4H3;1-3H;3H,1-2H3;/q;;-1;+1
InChIKeyRQKMGFOTYZHYES-UHFFFAOYSA-N
MW467.09 g/mol
LogP0.51
Rot. Bonds5

About lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate

lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate (PubChem CID 160699381) has the molecular formula C19H27BBrF2LiN2O3 and a molecular weight of 467.09 g/mol. Its IUPAC name is lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate.

Molecular Properties

Compound Namelithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
PubChem CID160699381
Molecular FormulaC19H27BBrF2LiN2O3
Molecular Weight467.09 g/mol
Exact Mass466.14
IUPAC Namelithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate
SMILESCC(C)OB(OC(C)C)c1ccc(F)cn1.CC(C)[O-].Fc1ccc(Br)nc1.[Li+]
InChIInChI=1S/C11H17BFNO2.C5H3BrFN.C3H7O.Li/c1-8(2)15-12(16-9(3)4)11-6-5-10(13)7-14-11;6-5-2-1-4(7)3-8-5;1-3(2)4;/h5-9H,1-4H3;1-3H;3H,1-2H3;/q;;-1;+1
InChIKeyRQKMGFOTYZHYES-UHFFFAOYSA-N
XLogP0.51
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.09
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate with MolForge

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Launch Full Analysis

Related Compounds

(5-Fluoro-2-pyridinyl)-tri(propan-2-yloxy)boranuide
CID 53216964
(5-Fluoro-2-pyridinyl)-di(propan-2-yloxy)borane
CID 140907531
(3-Fluoro-2-pyridinyl)-tri(propan-2-yloxy)boranuide
CID 56973079
(4-Fluoro-2-pyridinyl)-tri(propan-2-yloxy)boranuide
CID 86346358
1,3-Bis[(6-bromo-2-pyridinyl)methylideneamino]propan-2-yloxy-difluoro-methoxyboranuide
CID 168342837
CID 69000172
CID 69000172
3-Bromopyridine;pyridin-3-ylboronic acid
CID 69464448
2-Bromo-5-methylpyridine;(5-methyl-2-pyridinyl)boronic acid
CID 87300892
2-Bromo-3-methylpyridine;(3-methyl-2-pyridinyl)boronic acid
CID 87301081
Methyl(dipyridin-2-yl)-lambda3-bromane
CID 141247560
CID 143794364
CID 143794364
Dilithium;2-bromo-5-isocyanopyridine;butane;(5-isocyano-2-pyridinyl)-di(propan-2-yloxy)borane;methane;propan-2-olate;tripropan-2-yl borate
CID 157146482

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate?
The IUPAC name of lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate (CID 160699381) is lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate.
What is the SMILES notation for lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate?
The canonical SMILES for lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate is CC(C)OB(OC(C)C)c1ccc(F)cn1.CC(C)[O-].Fc1ccc(Br)nc1.[Li+].
What is the InChIKey of lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate?
The InChIKey is RQKMGFOTYZHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BFNO2.C5H3BrFN.C3H7O.Li/c1-8(2)15-12(16-9(3)4)11-6-5-10(13)7-14-11;6-5-2-1-4(7)3-8-5;1-3(2)4;/h5-9H,1-4H3;1-3H;3H,1-2H3;/q;;-1;+1.
What are the key properties of lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate?
lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate has a molecular weight of 467.09 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)-di(propan-2-yloxy)borane;propan-2-olate is sourced from PubChem (CID 160699381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).