(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C13H11BrF3NO3 — CID 129248990

IUPAC(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)CBr
InChIInChI=1S/C13H11BrF3NO3/c1-7-11(21-12(20)18(7)10(19)6-14)8-3-2-4-9(5-8)13(15,16)17/h2-5,7,11H,6H2,1H3/t7-,11-/m0/s1
InChIKeyMJZTZCIUIDNNBH-CPCISQLKSA-N
MW366.13 g/mol
LogP3.51
Rot. Bonds2

About (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 129248990) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID129248990
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Name(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)CBr
InChIInChI=1S/C13H11BrF3NO3/c1-7-11(21-12(20)18(7)10(19)6-14)8-3-2-4-9(5-8)13(15,16)17/h2-5,7,11H,6H2,1H3/t7-,11-/m0/s1
InChIKeyMJZTZCIUIDNNBH-CPCISQLKSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
CID 118797938
(4R,5S)-4-methyl-3-(2-methylsulfanylacetyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11832333
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 129249018
4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 77401770
(4R,5S)-3-(2-ethoxyacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13438718
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112
(4S,5R)-4-methyl-3-[(3R)-4-methyl-3-phenylpentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 102352854
5-acetyl-1-ethyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324828
(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57040880
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
(4R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87542865
[(2S,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanol
CID 22840453

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 129248990) is (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)CBr.
What is the InChIKey of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MJZTZCIUIDNNBH-CPCISQLKSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c1-7-11(21-12(20)18(7)10(19)6-14)8-3-2-4-9(5-8)13(15,16)17/h2-5,7,11H,6H2,1H3/t7-,11-/m0/s1.
What are the key properties of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 366.13 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129248990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).