(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol

C16H21F2NO2 — CID 124786656

IUPAC(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol
SMILESO[C@H](CN1CCO[C@H]2CCCC[C@H]21)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO2/c17-12-6-5-11(9-13(12)18)15(20)10-19-7-8-21-16-4-2-1-3-14(16)19/h5-6,9,14-16,20H,1-4,7-8,10H2/t14-,15-,16+/m1/s1
InChIKeyCQBXLOKIOYENSS-OAGGEKHMSA-N
MW297.34 g/mol
LogP2.64
Rot. Bonds3

About (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol

(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol (PubChem CID 124786656) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol
PubChem CID124786656
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol
SMILESO[C@H](CN1CCO[C@H]2CCCC[C@H]21)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2NO2/c17-12-6-5-11(9-13(12)18)15(20)10-19-7-8-21-16-4-2-1-3-14(16)19/h5-6,9,14-16,20H,1-4,7-8,10H2/t14-,15-,16+/m1/s1
InChIKeyCQBXLOKIOYENSS-OAGGEKHMSA-N
XLogP2.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
CID 109397493
(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 100890762
(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 51963937
(1R)-1-(3,4-difluorophenyl)-2-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]ethanol
CID 95303642
(1R)-1-(3,4-difluorophenyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 95334420
(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131038084
1-(3,4-difluorophenyl)-2-(3-ethylmorpholin-4-yl)ethanol
CID 111382198
1-(3,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82217074
4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 65015547
1-(3,4-difluorophenyl)-2-[2-(5-methylfuran-2-yl)morpholin-4-yl]ethanol
CID 109397553
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
1-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216732

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol (CID 124786656) is (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol is O[C@H](CN1CCO[C@H]2CCCC[C@H]21)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol?
The InChIKey is CQBXLOKIOYENSS-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H21F2NO2/c17-12-6-5-11(9-13(12)18)15(20)10-19-7-8-21-16-4-2-1-3-14(16)19/h5-6,9,14-16,20H,1-4,7-8,10H2/t14-,15-,16+/m1/s1.
What are the key properties of (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol?
(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol has a molecular weight of 297.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 124786656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).