4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile

C12H9F3N2O3 — CID 177065031

IUPAC4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC(C(O)C(F)(F)F)C(O)O2)cc1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)9(18)8-11(19)20-10(17-8)7-3-1-6(5-16)2-4-7/h1-4,8-9,11,18-19H
InChIKeyUIJBBAIPMGXPMA-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.95
Rot. Bonds2

About 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile

4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile (PubChem CID 177065031) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
PubChem CID177065031
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC(C(O)C(F)(F)F)C(O)O2)cc1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)9(18)8-11(19)20-10(17-8)7-3-1-6(5-16)2-4-7/h1-4,8-9,11,18-19H
InChIKeyUIJBBAIPMGXPMA-UHFFFAOYSA-N
XLogP0.95
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile with MolForge

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Related Compounds

[(4S,5S)-5-ethenyl-2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 44394839
((4S,5S)-2-p-Tolyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394879
2-[3,5-Bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
CID 177065050
4-(2,2,2-Trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol
CID 177065062
2-Phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
CID 177065102
2-[3,5-Bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
CID 177209974
4-(1-Hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol
CID 177210029
ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol
CID 177210085
2-(4-Fluorophenyl)-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
CID 177210202
4-[4-(3,3-Difluoro-2-methoxypropyl)-5-hydroxy-4,5-dihydro-1,3-oxazol-2-yl]-2,3,5,6-tetrafluorobenzonitrile
CID 177065078
4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile
CID 177065086
4-(2,2-difluoro-1-methoxyethyl)-2-phenyl-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177065088

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile (CID 177065031) is 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile is N#Cc1ccc(C2=NC(C(O)C(F)(F)F)C(O)O2)cc1.
What is the InChIKey of 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is UIJBBAIPMGXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)9(18)8-11(19)20-10(17-8)7-3-1-6(5-16)2-4-7/h1-4,8-9,11,18-19H.
What are the key properties of 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile?
4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 286.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 177065031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).