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

C15H20FNO2 — CID 112616240

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
SMILESOc1c(F)cccc1CN1CCOC2CCCCC21
InChIInChI=1S/C15H20FNO2/c16-12-5-3-4-11(15(12)18)10-17-8-9-19-14-7-2-1-6-13(14)17/h3-5,13-14,18H,1-2,6-10H2
InChIKeyJTAKNAGFTQEZMZ-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.67
Rot. Bonds2

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol (PubChem CID 112616240) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
PubChem CID112616240
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
SMILESOc1c(F)cccc1CN1CCOC2CCCCC21
InChIInChI=1S/C15H20FNO2/c16-12-5-3-4-11(15(12)18)10-17-8-9-19-14-7-2-1-6-13(14)17/h3-5,13-14,18H,1-2,6-10H2
InChIKeyJTAKNAGFTQEZMZ-UHFFFAOYSA-N
XLogP2.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol with MolForge

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Related Compounds

[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzonitrile
CID 103912086
6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
CID 100896761
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
CID 63068151
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
1-[(3-fluoro-2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112616195
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106906421
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 54979617

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol (CID 112616240) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol is Oc1c(F)cccc1CN1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol?
The InChIKey is JTAKNAGFTQEZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c16-12-5-3-4-11(15(12)18)10-17-8-9-19-14-7-2-1-6-13(14)17/h3-5,13-14,18H,1-2,6-10H2.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol has a molecular weight of 265.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol is sourced from PubChem (CID 112616240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).