4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol

C18H25F6NO4 — CID 177065037

IUPAC4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol
SMILESCC.CO.COC(CC1N=C(C)OC1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6NO3.C2H6.CH4O/c1-7-22-11(13(23)25-7)6-12(24-2)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21;2*1-2/h3-5,11-13,23H,6H2,1-2H3;1-2H3;2H,1H3
InChIKeyLXYNCNYWPIJBBE-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.57
Rot. Bonds4

About 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol

4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol (PubChem CID 177065037) has the molecular formula C18H25F6NO4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol.

Molecular Properties

Compound Name4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol
PubChem CID177065037
Molecular FormulaC18H25F6NO4
Molecular Weight433.39 g/mol
Exact Mass433.17
IUPAC Name4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol
SMILESCC.CO.COC(CC1N=C(C)OC1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6NO3.C2H6.CH4O/c1-7-22-11(13(23)25-7)6-12(24-2)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21;2*1-2/h3-5,11-13,23H,6H2,1-2H3;1-2H3;2H,1H3
InChIKeyLXYNCNYWPIJBBE-UHFFFAOYSA-N
XLogP4.57
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol?
The IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol (CID 177065037) is 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol.
What is the SMILES notation for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol?
The canonical SMILES for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol is CC.CO.COC(CC1N=C(C)OC1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol?
The InChIKey is LXYNCNYWPIJBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO3.C2H6.CH4O/c1-7-22-11(13(23)25-7)6-12(24-2)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21;2*1-2/h3-5,11-13,23H,6H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol?
4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol has a molecular weight of 433.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol is sourced from PubChem (CID 177065037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).