1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol

C13H11F6NO2 — CID 91585031

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol
SMILESCc1ccc(C2=C(C(O)(C(F)(F)F)C(F)(F)F)CON2)cc1
InChIInChI=1S/C13H11F6NO2/c1-7-2-4-8(5-3-7)10-9(6-22-20-10)11(21,12(14,15)16)13(17,18)19/h2-5,20-21H,6H2,1H3
InChIKeyZKSBHBYTFGSRNM-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.10
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol (PubChem CID 91585031) has the molecular formula C13H11F6NO2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol
PubChem CID91585031
Molecular FormulaC13H11F6NO2
Molecular Weight327.22 g/mol
Exact Mass327.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol
SMILESCc1ccc(C2=C(C(O)(C(F)(F)F)C(F)(F)F)CON2)cc1
InChIInChI=1S/C13H11F6NO2/c1-7-2-4-8(5-3-7)10-9(6-22-20-10)11(21,12(14,15)16)13(17,18)19/h2-5,20-21H,6H2,1H3
InChIKeyZKSBHBYTFGSRNM-UHFFFAOYSA-N
XLogP3.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol with MolForge

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Related Compounds

3-(4-(Aminomethyl)phenyl)-5-(trifluoromethyl)-2,5-dihydro-1,2-oxazol-5-ol
CID 90880431
3-(4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 4079470
3-phenyl-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 5056306
[3-(4-Fluorophenyl)-4-methyl-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 56986394
[3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazol-4-yl]methanol
CID 57113488
3-(3-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 90726686
4-[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 91143620
5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-2H-1,2-oxazol-5-ol
CID 91253890
1,1,1,3,3,3-Hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]propan-2-ol
CID 91346383

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol (CID 91585031) is 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol is Cc1ccc(C2=C(C(O)(C(F)(F)F)C(F)(F)F)CON2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol?
The InChIKey is ZKSBHBYTFGSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO2/c1-7-2-4-8(5-3-7)10-9(6-22-20-10)11(21,12(14,15)16)13(17,18)19/h2-5,20-21H,6H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol has a molecular weight of 327.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-4-yl]propan-2-ol is sourced from PubChem (CID 91585031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).