4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol

C12H9F6NO3 — CID 177065062

IUPAC4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol
SMILESOC1OC(c2cccc(C(F)(F)F)c2)=NC1C(O)C(F)(F)F
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)6-3-1-2-5(4-6)9-19-7(10(21)22-9)8(20)12(16,17)18/h1-4,7-8,10,20-21H
InChIKeyVEULKYDZZQZGHP-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.09
Rot. Bonds2

About 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol

4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol (PubChem CID 177065062) has the molecular formula C12H9F6NO3 and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol.

Molecular Properties

Compound Name4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol
PubChem CID177065062
Molecular FormulaC12H9F6NO3
Molecular Weight329.20 g/mol
Exact Mass329.05
IUPAC Name4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol
SMILESOC1OC(c2cccc(C(F)(F)F)c2)=NC1C(O)C(F)(F)F
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)6-3-1-2-5(4-6)9-19-7(10(21)22-9)8(20)12(16,17)18/h1-4,7-8,10,20-21H
InChIKeyVEULKYDZZQZGHP-UHFFFAOYSA-N
XLogP2.09
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol?
The IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol (CID 177065062) is 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol.
What is the SMILES notation for 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol?
The canonical SMILES for 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol is OC1OC(c2cccc(C(F)(F)F)c2)=NC1C(O)C(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol?
The InChIKey is VEULKYDZZQZGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO3/c13-11(14,15)6-3-1-2-5(4-6)9-19-7(10(21)22-9)8(20)12(16,17)18/h1-4,7-8,10,20-21H.
What are the key properties of 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol?
4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol has a molecular weight of 329.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol is sourced from PubChem (CID 177065062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).