2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

C12H13BrFNO2 — CID 13192581

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2ccc(F)cc2Br)C1=O
InChIInChI=1S/C12H13BrFNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKeyXPXZSOWIHDVVDU-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.89
Rot. Bonds2

About 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 13192581) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
PubChem CID13192581
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2ccc(F)cc2Br)C1=O
InChIInChI=1S/C12H13BrFNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKeyXPXZSOWIHDVVDU-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 13192581) is 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is CC1(C)CON(Cc2ccc(F)cc2Br)C1=O.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is XPXZSOWIHDVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 302.14 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 13192581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).