ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate

C13H10BrF2NO3 — CID 23236715

IUPACethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1C(F)(F)Br
InChIInChI=1S/C13H10BrF2NO3/c1-2-19-12(18)9-10(8-6-4-3-5-7-8)17-20-11(9)13(14,15)16/h3-7H,2H2,1H3
InChIKeyPNZPKJCNXKAIDX-UHFFFAOYSA-N
MW346.13 g/mol
LogP3.96
Rot. Bonds4

About ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate

ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 23236715) has the molecular formula C13H10BrF2NO3 and a molecular weight of 346.13 g/mol. Its IUPAC name is ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID23236715
Molecular FormulaC13H10BrF2NO3
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Nameethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1C(F)(F)Br
InChIInChI=1S/C13H10BrF2NO3/c1-2-19-12(18)9-10(8-6-4-3-5-7-8)17-20-11(9)13(14,15)16/h3-7H,2H2,1H3
InChIKeyPNZPKJCNXKAIDX-UHFFFAOYSA-N
XLogP3.96
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 15514968
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 3-phenyl-5-(3-phenyl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094776
2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
ethyl 4-bromo-7-hydroxy-3-phenyl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylate
CID 86648121
ethyl 5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-4-carboxylate
CID 134588386
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate (CID 23236715) is ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)noc1C(F)(F)Br.
What is the InChIKey of ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is PNZPKJCNXKAIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO3/c1-2-19-12(18)9-10(8-6-4-3-5-7-8)17-20-11(9)13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate?
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 346.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 23236715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).