ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol

C16H20F7NO4 — CID 177065079

IUPACethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
SMILESCC.CO.OC1CC(CC(O)C(F)(F)F)N=C(c2c(F)c(F)cc(F)c2F)O1
InChIInChI=1S/C13H10F7NO3.C2H6.CH4O/c14-5-3-6(15)11(17)9(10(5)16)12-21-4(2-8(23)24-12)1-7(22)13(18,19)20;2*1-2/h3-4,7-8,22-23H,1-2H2;1-2H3;2H,1H3
InChIKeyYRKLUAFTIRFPMI-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.04
Rot. Bonds3

About ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol

ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol (PubChem CID 177065079) has the molecular formula C16H20F7NO4 and a molecular weight of 423.33 g/mol. Its IUPAC name is ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol.

Molecular Properties

Compound Nameethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
PubChem CID177065079
Molecular FormulaC16H20F7NO4
Molecular Weight423.33 g/mol
Exact Mass423.13
IUPAC Nameethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
SMILESCC.CO.OC1CC(CC(O)C(F)(F)F)N=C(c2c(F)c(F)cc(F)c2F)O1
InChIInChI=1S/C13H10F7NO3.C2H6.CH4O/c14-5-3-6(15)11(17)9(10(5)16)12-21-4(2-8(23)24-12)1-7(22)13(18,19)20;2*1-2/h3-4,7-8,22-23H,1-2H2;1-2H3;2H,1H3
InChIKeyYRKLUAFTIRFPMI-UHFFFAOYSA-N
XLogP3.04
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The IUPAC name of 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) is ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol.
What is the SMILES notation for ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The canonical SMILES for ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol is CC.CO.OC1CC(CC(O)C(F)(F)F)N=C(c2c(F)c(F)cc(F)c2F)O1.
What is the InChIKey of ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The InChIKey is YRKLUAFTIRFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO3.C2H6.CH4O/c14-5-3-6(15)11(17)9(10(5)16)12-21-4(2-8(23)24-12)1-7(22)13(18,19)20;2*1-2/h3-4,7-8,22-23H,1-2H2;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol has a molecular weight of 423.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;2-(2,3,5,6-tetrafluorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol is sourced from PubChem (CID 177065079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).