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

C15H20F3NO4 — CID 177065034

IUPAC4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCC(O)CC1CC(O)OC(c2cccc(C(F)(F)F)c2)=N1.CO
InChIInChI=1S/C14H16F3NO3.CH4O/c1-8(19)5-11-7-12(20)21-13(18-11)9-3-2-4-10(6-9)14(15,16)17;1-2/h2-4,6,8,11-12,19-20H,5,7H2,1H3;2H,1H3
InChIKeyNVGJFWFNPGWLHD-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.94
Rot. Bonds3

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

4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (PubChem CID 177065034) has the molecular formula C15H20F3NO4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.

Molecular Properties

Compound Name4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
PubChem CID177065034
Molecular FormulaC15H20F3NO4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCC(O)CC1CC(O)OC(c2cccc(C(F)(F)F)c2)=N1.CO
InChIInChI=1S/C14H16F3NO3.CH4O/c1-8(19)5-11-7-12(20)21-13(18-11)9-3-2-4-10(6-9)14(15,16)17;1-2/h2-4,6,8,11-12,19-20H,5,7H2,1H3;2H,1H3
InChIKeyNVGJFWFNPGWLHD-UHFFFAOYSA-N
XLogP1.94
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[2-[3,5-Bis(trifluoromethyl)phenyl]-2-methoxyethyl]-2-methyl-4,5-dihydro-1,3-oxazol-5-ol;ethane;methanol
CID 177065037
4-(3-fluoro-2-hydroxypropyl)-2-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065040
ethane;methanol;1-[6-methoxy-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-4-yl]propan-2-ol
CID 177065044
2-[3,5-Bis(trifluoromethyl)phenyl]-4-(1-hydroxyethyl)-4,5-dihydro-1,3-oxazol-5-ol
CID 177065050
4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065053
4-(2,2,2-Trifluoro-1-hydroxyethyl)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-ol
CID 177065062
4-(2-fluoro-1-methoxyethyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065063
2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065065
2-[3-(difluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065071
ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177065079
4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065081

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The IUPAC name of 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (CID 177065034) is 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.
What is the SMILES notation for 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The canonical SMILES for 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is CC(O)CC1CC(O)OC(c2cccc(C(F)(F)F)c2)=N1.CO.
What is the InChIKey of 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The InChIKey is NVGJFWFNPGWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3.CH4O/c1-8(19)5-11-7-12(20)21-13(18-11)9-3-2-4-10(6-9)14(15,16)17;1-2/h2-4,6,8,11-12,19-20H,5,7H2,1H3;2H,1H3.
What are the key properties of 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol has a molecular weight of 335.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is sourced from PubChem (CID 177065034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).