ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate

C13H11BrF3NO4 — CID 139092139

IUPACethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1OC(c2ccccc2Br)=N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO4/c1-2-21-11(19)9-12(20,13(15,16)17)18-10(22-9)7-5-3-4-6-8(7)14/h3-6,9,20H,2H2,1H3/t9-,12-/m0/s1
InChIKeyJFEKMEIUNJWBRW-CABZTGNLSA-N
MW382.13 g/mol
LogP2.41
Rot. Bonds3

About ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate

ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate (PubChem CID 139092139) has the molecular formula C13H11BrF3NO4 and a molecular weight of 382.13 g/mol. Its IUPAC name is ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
PubChem CID139092139
Molecular FormulaC13H11BrF3NO4
Molecular Weight382.13 g/mol
Exact Mass380.98
IUPAC Nameethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1OC(c2ccccc2Br)=N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO4/c1-2-21-11(19)9-12(20,13(15,16)17)18-10(22-9)7-5-3-4-6-8(7)14/h3-6,9,20H,2H2,1H3/t9-,12-/m0/s1
InChIKeyJFEKMEIUNJWBRW-CABZTGNLSA-N
XLogP2.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate (CID 139092139) is ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate is CCOC(=O)[C@@H]1OC(c2ccccc2Br)=N[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
The InChIKey is JFEKMEIUNJWBRW-CABZTGNLSA-N. The full InChI is InChI=1S/C13H11BrF3NO4/c1-2-21-11(19)9-12(20,13(15,16)17)18-10(22-9)7-5-3-4-6-8(7)14/h3-6,9,20H,2H2,1H3/t9-,12-/m0/s1.
What are the key properties of ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate?
ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate has a molecular weight of 382.13 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-2-(2-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-5H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 139092139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).