ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate

C9H7F6NO4 — CID 89194244

IUPACethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)on1
InChIInChI=1S/C9H7F6NO4/c1-2-19-6(17)4-3-5(20-16-4)7(18,8(10,11)12)9(13,14)15/h3,18H,2H2,1H3
InChIKeyYVNBAUYFXHBXKH-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.16
Rot. Bonds3

About ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate

ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate (PubChem CID 89194244) has the molecular formula C9H7F6NO4 and a molecular weight of 307.15 g/mol. Its IUPAC name is ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
PubChem CID89194244
Molecular FormulaC9H7F6NO4
Molecular Weight307.15 g/mol
Exact Mass307.03
IUPAC Nameethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)on1
InChIInChI=1S/C9H7F6NO4/c1-2-19-6(17)4-3-5(20-16-4)7(18,8(10,11)12)9(13,14)15/h3,18H,2H2,1H3
InChIKeyYVNBAUYFXHBXKH-UHFFFAOYSA-N
XLogP2.16
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
CID 8027233
3-Ethyl 3,5-isoxazoledicarboxylate
CID 21648486
Ethyl 5-(2-hydroxy-6-methylhept-5-en-2-yl)-1,2-oxazole-3-carboxylate
CID 16767214
3-(3-Fluorooxetan-3-yl)-1,2-oxazole-5-carboxylicacid
CID 165457748
Ethyl 5-(1,1-difluoroethyl)isoxazole-3-carboxylate
CID 57736352
5-(2,2,2-Trifluoroethoxymethyl)isoxazole-3-carboxylic acid
CID 61397599
Ethyl 5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate
CID 68016202
5-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 68016203
5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 89194243
5-[[(4E,7Z)-3,4,7,8-tetrafluoro-5-methylcycloocta-1,2,4,7-tetraen-1-yl]methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 134390183
Ethyl 5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carboxylate
CID 166170157
ethyl 5-(4-hydroxy-2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,2-oxazole-3-carboxylate
CID 16764422

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate (CID 89194244) is ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)on1.
What is the InChIKey of ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
The InChIKey is YVNBAUYFXHBXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO4/c1-2-19-6(17)4-3-5(20-16-4)7(18,8(10,11)12)9(13,14)15/h3,18H,2H2,1H3.
What are the key properties of ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate?
ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 89194244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).