ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate

C16H13F6NO4 — CID 10178913

IUPACethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F6NO4/c1-3-26-13(24)12-11(8(2)27-23-12)9-4-6-10(7-5-9)14(25,15(17,18)19)16(20,21)22/h4-7,25H,3H2,1-2H3
InChIKeyRFNJTAVYNOVWTB-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.14
Rot. Bonds4

About ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 10178913) has the molecular formula C16H13F6NO4 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID10178913
Molecular FormulaC16H13F6NO4
Molecular Weight397.27 g/mol
Exact Mass397.07
IUPAC Nameethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F6NO4/c1-3-26-13(24)12-11(8(2)27-23-12)9-4-6-10(7-5-9)14(25,15(17,18)19)16(20,21)22/h4-7,25H,3H2,1-2H3
InChIKeyRFNJTAVYNOVWTB-UHFFFAOYSA-N
XLogP4.14
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 10178913) is ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is RFNJTAVYNOVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO4/c1-3-26-13(24)12-11(8(2)27-23-12)9-4-6-10(7-5-9)14(25,15(17,18)19)16(20,21)22/h4-7,25H,3H2,1-2H3.
What are the key properties of ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 10178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).