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

C15H18F5NO4 — CID 177065081

IUPAC4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.OC1CC(CC(O)C(F)F)N=C(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C14H14F5NO3.CH4O/c15-12(16)10(21)5-9-6-11(22)23-13(20-9)7-2-1-3-8(4-7)14(17,18)19;1-2/h1-4,9-12,21-22H,5-6H2;2H,1H3
InChIKeyZVNVFXHRGRTYDU-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.18
Rot. Bonds4

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

4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (PubChem CID 177065081) has the molecular formula C15H18F5NO4 and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.

Molecular Properties

Compound Name4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
PubChem CID177065081
Molecular FormulaC15H18F5NO4
Molecular Weight371.30 g/mol
Exact Mass371.12
IUPAC Name4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol
SMILESCO.OC1CC(CC(O)C(F)F)N=C(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C14H14F5NO3.CH4O/c15-12(16)10(21)5-9-6-11(22)23-13(20-9)7-2-1-3-8(4-7)14(17,18)19;1-2/h1-4,9-12,21-22H,5-6H2;2H,1H3
InChIKeyZVNVFXHRGRTYDU-UHFFFAOYSA-N
XLogP2.18
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The IUPAC name of 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol (CID 177065081) is 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol.
What is the SMILES notation for 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The canonical SMILES for 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is CO.OC1CC(CC(O)C(F)F)N=C(c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
The InChIKey is ZVNVFXHRGRTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO3.CH4O/c15-12(16)10(21)5-9-6-11(22)23-13(20-9)7-2-1-3-8(4-7)14(17,18)19;1-2/h1-4,9-12,21-22H,5-6H2;2H,1H3.
What are the key properties of 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol?
4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol has a molecular weight of 371.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-2-hydroxypropyl)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazin-6-ol;methanol is sourced from PubChem (CID 177065081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).