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

C14H11F6NO4 — CID 91087449

IUPACmethyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)NO1
InChIInChI=1S/C14H11F6NO4/c1-24-11(22)10-6-9(21-25-10)7-2-4-8(5-3-7)12(23,13(15,16)17)14(18,19)20/h2-6,10,21,23H,1H3
InChIKeyLIPNTSQNONFHOU-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.42
Rot. Bonds3

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

methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 91087449) has the molecular formula C14H11F6NO4 and a molecular weight of 371.23 g/mol. Its IUPAC name is methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID91087449
Molecular FormulaC14H11F6NO4
Molecular Weight371.23 g/mol
Exact Mass371.06
IUPAC Namemethyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)NO1
InChIInChI=1S/C14H11F6NO4/c1-24-11(22)10-6-9(21-25-10)7-2-4-8(5-3-7)12(23,13(15,16)17)14(18,19)20/h2-6,10,21,23H,1H3
InChIKeyLIPNTSQNONFHOU-UHFFFAOYSA-N
XLogP2.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

3-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 90807951
3-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 91611398

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 91087449) is methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1C=C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)NO1.
What is the InChIKey of methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is LIPNTSQNONFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO4/c1-24-11(22)10-6-9(21-25-10)7-2-4-8(5-3-7)12(23,13(15,16)17)14(18,19)20/h2-6,10,21,23H,1H3.
What are the key properties of methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 91087449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).