lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

C5HBrF2LiNO3 — CID 146049764

IUPAClithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESO=C([O-])c1oc(Br)nc1C(F)F.[Li+]
InChIInChI=1S/C5H2BrF2NO3.Li/c6-5-9-1(3(7)8)2(12-5)4(10)11;/h3H,(H,10,11);/q;+1/p-1
InChIKeyIUJFWSVYWWTGKK-UHFFFAOYSA-M
MW247.91 g/mol
LogP-2.26
Rot. Bonds2

About lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 146049764) has the molecular formula C5HBrF2LiNO3 and a molecular weight of 247.91 g/mol. Its IUPAC name is lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namelithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID146049764
Molecular FormulaC5HBrF2LiNO3
Molecular Weight247.91 g/mol
Exact Mass246.93
IUPAC Namelithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESO=C([O-])c1oc(Br)nc1C(F)F.[Li+]
InChIInChI=1S/C5H2BrF2NO3.Li/c6-5-9-1(3(7)8)2(12-5)4(10)11;/h3H,(H,10,11);/q;+1/p-1
InChIKeyIUJFWSVYWWTGKK-UHFFFAOYSA-M
XLogP-2.26
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.91
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (CID 146049764) is lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is O=C([O-])c1oc(Br)nc1C(F)F.[Li+].
What is the InChIKey of lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is IUJFWSVYWWTGKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H2BrF2NO3.Li/c6-5-9-1(3(7)8)2(12-5)4(10)11;/h3H,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 247.91 g/mol, XLogP of -2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-bromo-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 146049764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).