ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol

C17H23F3N2O4 — CID 177210085

IUPACethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol
SMILESCC.CO.N#Cc1ccc(C2=NC(CC(O)C(F)(F)F)CC(O)O2)cc1
InChIInChI=1S/C14H13F3N2O3.C2H6.CH4O/c15-14(16,17)11(20)5-10-6-12(21)22-13(19-10)9-3-1-8(7-18)2-4-9;2*1-2/h1-4,10-12,20-21H,5-6H2;1-2H3;2H,1H3
InChIKeyQVLPTOTVTPWCIF-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.36
Rot. Bonds3

About ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol

ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol (PubChem CID 177210085) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol.

Molecular Properties

Compound Nameethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol
PubChem CID177210085
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Nameethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol
SMILESCC.CO.N#Cc1ccc(C2=NC(CC(O)C(F)(F)F)CC(O)O2)cc1
InChIInChI=1S/C14H13F3N2O3.C2H6.CH4O/c15-14(16,17)11(20)5-10-6-12(21)22-13(19-10)9-3-1-8(7-18)2-4-9;2*1-2/h1-4,10-12,20-21H,5-6H2;1-2H3;2H,1H3
InChIKeyQVLPTOTVTPWCIF-UHFFFAOYSA-N
XLogP2.36
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol?
The IUPAC name of ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol (CID 177210085) is ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol.
What is the SMILES notation for ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol?
The canonical SMILES for ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol is CC.CO.N#Cc1ccc(C2=NC(CC(O)C(F)(F)F)CC(O)O2)cc1.
What is the InChIKey of ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol?
The InChIKey is QVLPTOTVTPWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3.C2H6.CH4O/c15-14(16,17)11(20)5-10-6-12(21)22-13(19-10)9-3-1-8(7-18)2-4-9;2*1-2/h1-4,10-12,20-21H,5-6H2;1-2H3;2H,1H3.
What are the key properties of ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol?
ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol has a molecular weight of 376.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[6-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile;methanol is sourced from PubChem (CID 177210085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).