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

C18H25F6NO4 — CID 177210116

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol
SMILESCC.CC(O)CC1CC(O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1.CO
InChIInChI=1S/C15H15F6NO3.C2H6.CH4O/c1-7(23)2-11-6-12(24)25-13(22-11)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21;2*1-2/h3-5,7,11-12,23-24H,2,6H2,1H3;1-2H3;2H,1H3
InChIKeyZSWUGTOWJBZAKS-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.98
Rot. Bonds3

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

2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol (PubChem CID 177210116) has the molecular formula C18H25F6NO4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol
PubChem CID177210116
Molecular FormulaC18H25F6NO4
Molecular Weight433.39 g/mol
Exact Mass433.17
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol
SMILESCC.CC(O)CC1CC(O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1.CO
InChIInChI=1S/C15H15F6NO3.C2H6.CH4O/c1-7(23)2-11-6-12(24)25-13(22-11)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21;2*1-2/h3-5,7,11-12,23-24H,2,6H2,1H3;1-2H3;2H,1H3
InChIKeyZSWUGTOWJBZAKS-UHFFFAOYSA-N
XLogP3.98
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177210080
4-(2-fluoro-1-methoxyethyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
CID 177065063
4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177210174
4-[2-hydroxy-2-(2,3,5-trifluoro-6-methyl-4-pyridinyl)ethyl]-2-(2,3,5-trifluoro-6-methyl-4-pyridinyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177209984
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
(4R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 10925902
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
4-(2,2-difluoro-1-methoxyethyl)-2-phenyl-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177065088
[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxy-di(propan-2-yl)silane
CID 90173471
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol (CID 177210116) is 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol is CC.CC(O)CC1CC(O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1.CO.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol?
The InChIKey is ZSWUGTOWJBZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO3.C2H6.CH4O/c1-7(23)2-11-6-12(24)25-13(22-11)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21;2*1-2/h3-5,7,11-12,23-24H,2,6H2,1H3;1-2H3;2H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol?
2-[3,5-bis(trifluoromethyl)phenyl]-4-(2-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol has a molecular weight of 433.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 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-hydroxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol;ethane;methanol is sourced from PubChem (CID 177210116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).