ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

C11H12F5NO4 — CID 103213463

IUPACethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(CCOCC(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H12F5NO4/c1-2-20-10(18)8-9(11(14,15)16)17-7(21-8)3-4-19-5-6(12)13/h6H,2-5H2,1H3
InChIKeyBMQWPIFRHYZROO-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.69
Rot. Bonds7

About ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (PubChem CID 103213463) has the molecular formula C11H12F5NO4 and a molecular weight of 317.21 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
PubChem CID103213463
Molecular FormulaC11H12F5NO4
Molecular Weight317.21 g/mol
Exact Mass317.07
IUPAC Nameethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(CCOCC(F)F)nc1C(F)(F)F
InChIInChI=1S/C11H12F5NO4/c1-2-20-10(18)8-9(11(14,15)16)17-7(21-8)3-4-19-5-6(12)13/h6H,2-5H2,1H3
InChIKeyBMQWPIFRHYZROO-UHFFFAOYSA-N
XLogP2.69
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103213461
ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,3-oxazole-5-carboxylate
CID 103213413
ethyl 2-(methoxymethyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199462
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103213460
ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
CID 103146501
ethyl 4-cyclopropyl-2-(2-ethoxyethyl)-1,3-oxazole-5-carboxylate
CID 114372044
ethyl 4-(difluoromethyl)-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylate
CID 103199167
ethyl 2-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199500
methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 103210021
ethyl 2-(5-chlorofuran-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 106690562
ethyl 2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199471
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 103150951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate (CID 103213463) is ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(CCOCC(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is BMQWPIFRHYZROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO4/c1-2-20-10(18)8-9(11(14,15)16)17-7(21-8)3-4-19-5-6(12)13/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 317.21 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 103213463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).