3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol

C14H17F2NO2 — CID 79086820

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol
SMILESOC(c1cc(F)cc(F)c1)C1CN2CCCC2CO1
InChIInChI=1S/C14H17F2NO2/c15-10-4-9(5-11(16)6-10)14(18)13-7-17-3-1-2-12(17)8-19-13/h4-6,12-14,18H,1-3,7-8H2
InChIKeyLPUIALAKQIKGAX-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.86
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol (PubChem CID 79086820) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol
PubChem CID79086820
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol
SMILESOC(c1cc(F)cc(F)c1)C1CN2CCCC2CO1
InChIInChI=1S/C14H17F2NO2/c15-10-4-9(5-11(16)6-10)14(18)13-7-17-3-1-2-12(17)8-19-13/h4-6,12-14,18H,1-3,7-8H2
InChIKeyLPUIALAKQIKGAX-UHFFFAOYSA-N
XLogP1.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol (CID 79086820) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol is OC(c1cc(F)cc(F)c1)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol?
The InChIKey is LPUIALAKQIKGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-10-4-9(5-11(16)6-10)14(18)13-7-17-3-1-2-12(17)8-19-13/h4-6,12-14,18H,1-3,7-8H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol has a molecular weight of 269.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol is sourced from PubChem (CID 79086820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).