ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

C13H9BrClF2NO3 — CID 107995262

IUPACethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2ccc(Cl)cc2Br)nc1C(F)F
InChIInChI=1S/C13H9BrClF2NO3/c1-2-20-13(19)10-9(11(16)17)18-12(21-10)7-4-3-6(15)5-8(7)14/h3-5,11H,2H2,1H3
InChIKeyPTISGDXTYKUYAF-UHFFFAOYSA-N
MW380.57 g/mol
LogP4.87
Rot. Bonds4

About ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 107995262) has the molecular formula C13H9BrClF2NO3 and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID107995262
Molecular FormulaC13H9BrClF2NO3
Molecular Weight380.57 g/mol
Exact Mass378.94
IUPAC Nameethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2ccc(Cl)cc2Br)nc1C(F)F
InChIInChI=1S/C13H9BrClF2NO3/c1-2-20-13(19)10-9(11(16)17)18-12(21-10)7-4-3-6(15)5-8(7)14/h3-5,11H,2H2,1H3
InChIKeyPTISGDXTYKUYAF-UHFFFAOYSA-N
XLogP4.87
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-bromo-2-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199140
ethyl 2-(2,3-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199087
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371604
ethyl 2-(5-bromo-2-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371392
ethyl 2-(3-bromo-5-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199161
ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371412
ethyl 4-(difluoromethyl)-2-(1,5-dimethylpyrazol-4-yl)-1,3-oxazole-5-carboxylate
CID 103199203
ethyl 4-(difluoromethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 103199077
ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 169163089
ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360
ethyl 2-(2-bromo-3-methylphenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 107984229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate (CID 107995262) is ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2ccc(Cl)cc2Br)nc1C(F)F.
What is the InChIKey of ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is PTISGDXTYKUYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2NO3/c1-2-20-13(19)10-9(11(16)17)18-12(21-10)7-4-3-6(15)5-8(7)14/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 380.57 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 107995262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).