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

C17H22F3NO2 — CID 51963937

IUPAC(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESO[C@H](CN1CCO[C@H]2CCCC[C@@H]21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)13-5-3-4-12(10-13)15(22)11-21-8-9-23-16-7-2-1-6-14(16)21/h3-5,10,14-16,22H,1-2,6-9,11H2/t14-,15+,16-/m0/s1
InChIKeyWRBLBKDCSKWFEE-XHSDSOJGSA-N
MW329.36 g/mol
LogP3.38
Rot. Bonds3

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

(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 51963937) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID51963937
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESO[C@H](CN1CCO[C@H]2CCCC[C@@H]21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)13-5-3-4-12(10-13)15(22)11-21-8-9-23-16-7-2-1-6-14(16)21/h3-5,10,14-16,22H,1-2,6-9,11H2/t14-,15+,16-/m0/s1
InChIKeyWRBLBKDCSKWFEE-XHSDSOJGSA-N
XLogP3.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol
CID 124786656
2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62974389
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 66371942
2-(3-ethylpyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115688548
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 103936755
(3S)-N-cyclohexyl-1-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 95152095
(3S)-N-cyclohexyl-1-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 95152094
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
CID 102725506
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
(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-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
CID 109397493

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (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) is (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol is O[C@H](CN1CCO[C@H]2CCCC[C@@H]21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is WRBLBKDCSKWFEE-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)13-5-3-4-12(10-13)15(22)11-21-8-9-23-16-7-2-1-6-14(16)21/h3-5,10,14-16,22H,1-2,6-9,11H2/t14-,15+,16-/m0/s1.
What are the key properties of (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol?
(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 329.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 51963937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).