4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol

C13H10F7NO3 — CID 177210174

IUPAC4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
SMILESOC1CC(CC(O)C(F)F)N=C(c2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C13H10F7NO3/c14-7-6(8(15)10(17)11(18)9(7)16)13-21-3(2-5(23)24-13)1-4(22)12(19)20/h3-5,12,22-23H,1-2H2
InChIKeyYPWNWSLJRFXWPP-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.25
Rot. Bonds4

About 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol

4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol (PubChem CID 177210174) has the molecular formula C13H10F7NO3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol.

Molecular Properties

Compound Name4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
PubChem CID177210174
Molecular FormulaC13H10F7NO3
Molecular Weight361.21 g/mol
Exact Mass361.05
IUPAC Name4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
SMILESOC1CC(CC(O)C(F)F)N=C(c2c(F)c(F)c(F)c(F)c2F)O1
InChIInChI=1S/C13H10F7NO3/c14-7-6(8(15)10(17)11(18)9(7)16)13-21-3(2-5(23)24-13)1-4(22)12(19)20/h3-5,12,22-23H,1-2H2
InChIKeyYPWNWSLJRFXWPP-UHFFFAOYSA-N
XLogP2.25
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The IUPAC name of 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol (CID 177210174) is 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol.
What is the SMILES notation for 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The canonical SMILES for 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol is OC1CC(CC(O)C(F)F)N=C(c2c(F)c(F)c(F)c(F)c2F)O1.
What is the InChIKey of 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The InChIKey is YPWNWSLJRFXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7NO3/c14-7-6(8(15)10(17)11(18)9(7)16)13-21-3(2-5(23)24-13)1-4(22)12(19)20/h3-5,12,22-23H,1-2H2.
What are the key properties of 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol has a molecular weight of 361.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol is sourced from PubChem (CID 177210174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).