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

C16H18F7NO4 — CID 177065065

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.COC(CF)C1CC(O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1
InChIInChI=1S/C15H14F7NO3.CH4O/c1-25-11(6-16)10-5-12(24)26-13(23-10)7-2-8(14(17,18)19)4-9(3-7)15(20,21)22;1-2/h2-4,10-12,24H,5-6H2,1H3;2H,1H3
InChIKeyAFATYWFPYGSCFH-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.17
Rot. Bonds4

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

2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (PubChem CID 177065065) has the molecular formula C16H18F7NO4 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
PubChem CID177065065
Molecular FormulaC16H18F7NO4
Molecular Weight421.31 g/mol
Exact Mass421.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.COC(CF)C1CC(O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1
InChIInChI=1S/C15H14F7NO3.CH4O/c1-25-11(6-16)10-5-12(24)26-13(23-10)7-2-8(14(17,18)19)4-9(3-7)15(20,21)22;1-2/h2-4,10-12,24H,5-6H2,1H3;2H,1H3
InChIKeyAFATYWFPYGSCFH-UHFFFAOYSA-N
XLogP3.17
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (CID 177065065) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is CO.COC(CF)C1CC(O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The InChIKey is AFATYWFPYGSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7NO3.CH4O/c1-25-11(6-16)10-5-12(24)26-13(23-10)7-2-8(14(17,18)19)4-9(3-7)15(20,21)22;1-2/h2-4,10-12,24H,5-6H2,1H3;2H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol has a molecular weight of 421.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-fluoro-1-methoxyethyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is sourced from PubChem (CID 177065065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).