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

C13H8F9NO3 — CID 177209974

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
SMILESOC1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NC1C(O)C(F)(F)F
InChIInChI=1S/C13H8F9NO3/c14-11(15,16)5-1-4(2-6(3-5)12(17,18)19)9-23-7(10(25)26-9)8(24)13(20,21)22/h1-3,7-8,10,24-25H
InChIKeyDQYWYQHOMUQYRW-UHFFFAOYSA-N
MW397.19 g/mol
LogP3.11
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol (PubChem CID 177209974) has the molecular formula C13H8F9NO3 and a molecular weight of 397.19 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
PubChem CID177209974
Molecular FormulaC13H8F9NO3
Molecular Weight397.19 g/mol
Exact Mass397.04
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
SMILESOC1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NC1C(O)C(F)(F)F
InChIInChI=1S/C13H8F9NO3/c14-11(15,16)5-1-4(2-6(3-5)12(17,18)19)9-23-7(10(25)26-9)8(24)13(20,21)22/h1-3,7-8,10,24-25H
InChIKeyDQYWYQHOMUQYRW-UHFFFAOYSA-N
XLogP3.11
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol (CID 177209974) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol is OC1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NC1C(O)C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
The InChIKey is DQYWYQHOMUQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9NO3/c14-11(15,16)5-1-4(2-6(3-5)12(17,18)19)9-23-7(10(25)26-9)8(24)13(20,21)22/h1-3,7-8,10,24-25H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol has a molecular weight of 397.19 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol is sourced from PubChem (CID 177209974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).