2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole

C13H16BrFN2O — CID 155435048

IUPAC2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole
SMILESCCCCC1(C)COC(c2ncc(F)cc2Br)=N1
InChIInChI=1S/C13H16BrFN2O/c1-3-4-5-13(2)8-18-12(17-13)11-10(14)6-9(15)7-16-11/h6-7H,3-5,8H2,1-2H3
InChIKeyVZFCEPKVYXLVFD-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.71
Rot. Bonds4

About 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole

2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole (PubChem CID 155435048) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole
PubChem CID155435048
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole
SMILESCCCCC1(C)COC(c2ncc(F)cc2Br)=N1
InChIInChI=1S/C13H16BrFN2O/c1-3-4-5-13(2)8-18-12(17-13)11-10(14)6-9(15)7-16-11/h6-7H,3-5,8H2,1-2H3
InChIKeyVZFCEPKVYXLVFD-UHFFFAOYSA-N
XLogP3.71
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
The IUPAC name of 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole (CID 155435048) is 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
The canonical SMILES for 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole is CCCCC1(C)COC(c2ncc(F)cc2Br)=N1.
What is the InChIKey of 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
The InChIKey is VZFCEPKVYXLVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-3-4-5-13(2)8-18-12(17-13)11-10(14)6-9(15)7-16-11/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole has a molecular weight of 315.19 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole is sourced from PubChem (CID 155435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).