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

C13H11F6NO3 — CID 177065050

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
SMILESCC(O)C1N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1O
InChIInChI=1S/C13H11F6NO3/c1-5(21)9-11(22)23-10(20-9)6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-5,9,11,21-22H,1H3
InChIKeyDMOSOPSPSXMJQA-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.57
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol (PubChem CID 177065050) has the molecular formula C13H11F6NO3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
PubChem CID177065050
Molecular FormulaC13H11F6NO3
Molecular Weight343.22 g/mol
Exact Mass343.06
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
SMILESCC(O)C1N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1O
InChIInChI=1S/C13H11F6NO3/c1-5(21)9-11(22)23-10(20-9)6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-5,9,11,21-22H,1H3
InChIKeyDMOSOPSPSXMJQA-UHFFFAOYSA-N
XLogP2.57
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

((4S,5S)-2-Phenyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394814
[(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-Phenyl-4,4-bis(trifluoromethyl)-5-hydroxy-2-oxazoline
CID 13265293
[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 15375943
[2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 19424089
[2-(4-Fluorophenyl)-1,3-oxazolin-4-yl]methan-1-ol
CID 22184743
4-(Iodomethyl)-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 89300347
4-(Iodomethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 89300633
2-(2,5-Difluorophenyl)-4,5-dihydro-1,3-oxazol-5-ol
CID 144011977
(4E)-2-[3,5-bis(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethylidene)-5,6-dihydro-1,3-oxazin-6-ol;methanol
CID 177065029
4-[5-Hydroxy-4-(2,2,2-trifluoro-1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzonitrile
CID 177065031

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol (CID 177065050) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol is CC(O)C1N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
The InChIKey is DMOSOPSPSXMJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO3/c1-5(21)9-11(22)23-10(20-9)6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-5,9,11,21-22H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol has a molecular weight of 343.22 g/mol, XLogP of 2.57, 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-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol is sourced from PubChem (CID 177065050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).