4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol

C15H19F4NO5 — CID 177065040

IUPAC4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.OC(CF)CC1CC(O)OC(c2cccc(OC(F)(F)F)c2)=N1
InChIInChI=1S/C14H15F4NO4.CH4O/c15-7-10(20)5-9-6-12(21)22-13(19-9)8-2-1-3-11(4-8)23-14(16,17)18;1-2/h1-4,9-10,12,20-21H,5-7H2;2H,1H3
InChIKeyNNYVLNLCEOIUIU-UHFFFAOYSA-N
MW369.31 g/mol
LogP1.77
Rot. Bonds5

About 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol

4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (PubChem CID 177065040) has the molecular formula C15H19F4NO5 and a molecular weight of 369.31 g/mol. Its IUPAC name is 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.

Molecular Properties

Compound Name4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
PubChem CID177065040
Molecular FormulaC15H19F4NO5
Molecular Weight369.31 g/mol
Exact Mass369.12
IUPAC Name4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.OC(CF)CC1CC(O)OC(c2cccc(OC(F)(F)F)c2)=N1
InChIInChI=1S/C14H15F4NO4.CH4O/c15-7-10(20)5-9-6-12(21)22-13(19-9)8-2-1-3-11(4-8)23-14(16,17)18;1-2/h1-4,9-10,12,20-21H,5-7H2;2H,1H3
InChIKeyNNYVLNLCEOIUIU-UHFFFAOYSA-N
XLogP1.77
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The IUPAC name of 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (CID 177065040) is 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.
What is the SMILES notation for 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The canonical SMILES for 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is CO.OC(CF)CC1CC(O)OC(c2cccc(OC(F)(F)F)c2)=N1.
What is the InChIKey of 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The InChIKey is NNYVLNLCEOIUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO4.CH4O/c15-7-10(20)5-9-6-12(21)22-13(19-9)8-2-1-3-11(4-8)23-14(16,17)18;1-2/h1-4,9-10,12,20-21H,5-7H2;2H,1H3.
What are the key properties of 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol has a molecular weight of 369.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is sourced from PubChem (CID 177065040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).