4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one

C13H10BrF6NO2 — CID 87668592

IUPAC4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one
SMILESO=C1OC(C(F)(F)F)(C(F)(F)F)N(CBr)C1Cc1ccccc1
InChIInChI=1S/C13H10BrF6NO2/c14-7-21-9(6-8-4-2-1-3-5-8)10(22)23-11(21,12(15,16)17)13(18,19)20/h1-5,9H,6-7H2
InChIKeyLDDKEBHRXUJICT-UHFFFAOYSA-N
MW406.12 g/mol
LogP3.63
Rot. Bonds3

About 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one

4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one (PubChem CID 87668592) has the molecular formula C13H10BrF6NO2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one.

Molecular Properties

Compound Name4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one
PubChem CID87668592
Molecular FormulaC13H10BrF6NO2
Molecular Weight406.12 g/mol
Exact Mass404.98
IUPAC Name4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one
SMILESO=C1OC(C(F)(F)F)(C(F)(F)F)N(CBr)C1Cc1ccccc1
InChIInChI=1S/C13H10BrF6NO2/c14-7-21-9(6-8-4-2-1-3-5-8)10(22)23-11(21,12(15,16)17)13(18,19)20/h1-5,9H,6-7H2
InChIKeyLDDKEBHRXUJICT-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one?
The IUPAC name of 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one (CID 87668592) is 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one.
What is the SMILES notation for 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one?
The canonical SMILES for 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one is O=C1OC(C(F)(F)F)(C(F)(F)F)N(CBr)C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one?
The InChIKey is LDDKEBHRXUJICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF6NO2/c14-7-21-9(6-8-4-2-1-3-5-8)10(22)23-11(21,12(15,16)17)13(18,19)20/h1-5,9H,6-7H2.
What are the key properties of 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one?
4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one has a molecular weight of 406.12 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(bromomethyl)-2,2-bis(trifluoromethyl)-1,3-oxazolidin-5-one is sourced from PubChem (CID 87668592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).