4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol

C14H14F7NO4 — CID 177065053

IUPAC4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.OC1CC(CC(O)c2c(F)c(F)cc(F)c2F)N=C(C(F)(F)F)O1
InChIInChI=1S/C13H10F7NO3.CH4O/c14-5-3-6(15)11(17)9(10(5)16)7(22)1-4-2-8(23)24-12(21-4)13(18,19)20;1-2/h3-4,7-8,22-23H,1-2H2;2H,1H3
InChIKeyUFSWGOLJECGDQW-UHFFFAOYSA-N
MW393.26 g/mol
LogP2.34
Rot. Bonds3

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

4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (PubChem CID 177065053) has the molecular formula C14H14F7NO4 and a molecular weight of 393.26 g/mol. Its IUPAC name is 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.

Molecular Properties

Compound Name4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
PubChem CID177065053
Molecular FormulaC14H14F7NO4
Molecular Weight393.26 g/mol
Exact Mass393.08
IUPAC Name4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.OC1CC(CC(O)c2c(F)c(F)cc(F)c2F)N=C(C(F)(F)F)O1
InChIInChI=1S/C13H10F7NO3.CH4O/c14-5-3-6(15)11(17)9(10(5)16)7(22)1-4-2-8(23)24-12(21-4)13(18,19)20;1-2/h3-4,7-8,22-23H,1-2H2;2H,1H3
InChIKeyUFSWGOLJECGDQW-UHFFFAOYSA-N
XLogP2.34
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The IUPAC name of 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (CID 177065053) is 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.
What is the SMILES notation for 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The canonical SMILES for 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is CO.OC1CC(CC(O)c2c(F)c(F)cc(F)c2F)N=C(C(F)(F)F)O1.
What is the InChIKey of 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The InChIKey is UFSWGOLJECGDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO3.CH4O/c14-5-3-6(15)11(17)9(10(5)16)7(22)1-4-2-8(23)24-12(21-4)13(18,19)20;1-2/h3-4,7-8,22-23H,1-2H2;2H,1H3.
What are the key properties of 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol has a molecular weight of 393.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-(2,3,5,6-tetrafluorophenyl)ethyl]-2-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is sourced from PubChem (CID 177065053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).