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

C14H16F3NO2 — CID 79086725

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)C1CN2CCCC2CO1
InChIInChI=1S/C14H16F3NO2/c15-10-4-3-9(12(16)13(10)17)14(19)11-6-18-5-1-2-8(18)7-20-11/h3-4,8,11,14,19H,1-2,5-7H2
InChIKeyGVOHESSCDBYRPA-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.00
Rot. Bonds2

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol (PubChem CID 79086725) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol
PubChem CID79086725
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)C1CN2CCCC2CO1
InChIInChI=1S/C14H16F3NO2/c15-10-4-3-9(12(16)13(10)17)14(19)11-6-18-5-1-2-8(18)7-20-11/h3-4,8,11,14,19H,1-2,5-7H2
InChIKeyGVOHESSCDBYRPA-UHFFFAOYSA-N
XLogP2.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,3,4-trifluorophenyl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol (CID 79086725) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol is OC(c1ccc(F)c(F)c1F)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol?
The InChIKey is GVOHESSCDBYRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-10-4-3-9(12(16)13(10)17)14(19)11-6-18-5-1-2-8(18)7-20-11/h3-4,8,11,14,19H,1-2,5-7H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol has a molecular weight of 287.28 g/mol, XLogP of 2.00, 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-(2,3,4-trifluorophenyl)methanol is sourced from PubChem (CID 79086725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).