(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol

C22H32F3NO2 — CID 11538570

IUPAC(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCC[C@@](O)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H32F3NO2/c1-5-21(27,22(23,24)25)19-26(14-16-9-7-6-8-10-16)20(3,4)17-12-11-15(2)13-18(17)28-19/h6-10,15,17-19,27H,5,11-14H2,1-4H3/t15-,17-,18-,19+,21-/m1/s1
InChIKeyZIBITWUSDCXPLG-MWCGGFADSA-N
MW399.50 g/mol
LogP5.13
Rot. Bonds4

About (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol

(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 11538570) has the molecular formula C22H32F3NO2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID11538570
Molecular FormulaC22H32F3NO2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol
SMILESCC[C@@](O)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H32F3NO2/c1-5-21(27,22(23,24)25)19-26(14-16-9-7-6-8-10-16)20(3,4)17-12-11-15(2)13-18(17)28-19/h6-10,15,17-19,27H,5,11-14H2,1-4H3/t15-,17-,18-,19+,21-/m1/s1
InChIKeyZIBITWUSDCXPLG-MWCGGFADSA-N
XLogP5.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol with MolForge

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Related Compounds

CID 11958898
CID 11958898
1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol
CID 4678342
1-(4-Benzyl-1-piperazinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol dihydrochloride
CID 2867090
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 11661576
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluorohexan-2-ol
CID 11704608
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 135054250
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluorohexan-2-ol
CID 135054251
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluorobutan-2-ol
CID 135054571
(1S)-1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-phenylethanol
CID 135055881
1-(4-Benzylpiperazin-1-yl)-3-((2-isopropyl-5-methylcyclohexyl)oxy)propan-2-ol dihydrochloride
CID 2867089
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913482
[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane
CID 11497279

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol (CID 11538570) is (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol is CC[C@@](O)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is ZIBITWUSDCXPLG-MWCGGFADSA-N. The full InChI is InChI=1S/C22H32F3NO2/c1-5-21(27,22(23,24)25)19-26(14-16-9-7-6-8-10-16)20(3,4)17-12-11-15(2)13-18(17)28-19/h6-10,15,17-19,27H,5,11-14H2,1-4H3/t15-,17-,18-,19+,21-/m1/s1.
What are the key properties of (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol?
(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 399.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 11538570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).