2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol

C16H22FNO2 — CID 82985649

IUPAC2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N1CCOC2CCCCC21
InChIInChI=1S/C16H22FNO2/c1-11(13-7-6-12(17)10-15(13)19)18-8-9-20-16-5-3-2-4-14(16)18/h6-7,10-11,14,16,19H,2-5,8-9H2,1H3
InChIKeyUIILUPZWLMBZOH-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.24
Rot. Bonds2

About 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol

2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol (PubChem CID 82985649) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol
PubChem CID82985649
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol
SMILESCC(c1ccc(F)cc1O)N1CCOC2CCCCC21
InChIInChI=1S/C16H22FNO2/c1-11(13-7-6-12(17)10-15(13)19)18-8-9-20-16-5-3-2-4-14(16)18/h6-7,10-11,14,16,19H,2-5,8-9H2,1H3
InChIKeyUIILUPZWLMBZOH-UHFFFAOYSA-N
XLogP3.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol
CID 82982157
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 62134810
5-fluoro-2-[1-(2-propan-2-ylpyrrolidin-1-yl)ethyl]phenol
CID 82982794
5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
5-fluoro-2-[1-(oxan-2-ylmethylamino)ethyl]phenol
CID 55146692
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
2-[1-(5-ethyl-2-methylmorpholin-4-yl)ethyl]-5-fluorophenol
CID 82975113
2-[1-(2-cyclopentylpyrrolidin-1-yl)ethyl]-5-methoxyphenol
CID 82956837
2-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-fluorophenol
CID 104961921
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
CID 82976686
5-fluoro-2-[1-(oxolan-2-ylmethylamino)ethyl]phenol
CID 63066355
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65071230

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol (CID 82985649) is 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol is CC(c1ccc(F)cc1O)N1CCOC2CCCCC21.
What is the InChIKey of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol?
The InChIKey is UIILUPZWLMBZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11(13-7-6-12(17)10-15(13)19)18-8-9-20-16-5-3-2-4-14(16)18/h6-7,10-11,14,16,19H,2-5,8-9H2,1H3.
What are the key properties of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol?
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol has a molecular weight of 279.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol is sourced from PubChem (CID 82985649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).