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

C17H22F3NO2 — CID 100890762

IUPAC(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESO[C@H](CN1CCO[C@@H]2CCCC[C@H]21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)13-7-5-12(6-8-13)15(22)11-21-9-10-23-16-4-2-1-3-14(16)21/h5-8,14-16,22H,1-4,9-11H2/t14-,15-,16-/m1/s1
InChIKeyBXSCJVWQVSRUPD-BZUAXINKSA-N
MW329.36 g/mol
LogP3.38
Rot. Bonds3

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

(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 100890762) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID100890762
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESO[C@H](CN1CCO[C@@H]2CCCC[C@H]21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)13-7-5-12(6-8-13)15(22)11-21-9-10-23-16-4-2-1-3-14(16)21/h5-8,14-16,22H,1-4,9-11H2/t14-,15-,16-/m1/s1
InChIKeyBXSCJVWQVSRUPD-BZUAXINKSA-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-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

(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
(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-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131038084
2-(2-pyrimidin-2-ylpyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 167962982
2-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 62791649
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-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
CID 109397493
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3,3-dimethylbutan-2-ol
CID 66452835
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperazin-1-ylpropan-2-ol
CID 65447936
(2R)-1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-pyrazol-1-ylpropan-2-ol
CID 124786448
2-piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 4311567

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (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) is (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol is O[C@H](CN1CCO[C@@H]2CCCC[C@H]21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is BXSCJVWQVSRUPD-BZUAXINKSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)13-7-5-12(6-8-13)15(22)11-21-9-10-23-16-4-2-1-3-14(16)21/h5-8,14-16,22H,1-4,9-11H2/t14-,15-,16-/m1/s1.
What are the key properties of (1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol?
(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(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-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 100890762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).