(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

C22H32F3NO2 — CID 135054571

IUPAC(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
SMILESCC[C@](O)(C1OC2CC(C)CCC2C(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-/m0/s1
InChIKeyZIBITWUSDCXPLG-QGYYGARCSA-N
MW399.50 g/mol
LogP5.13
Rot. Bonds4

About (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

(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 (PubChem CID 135054571) has the molecular formula C22H32F3NO2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135054571
Molecular FormulaC22H32F3NO2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name(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
SMILESCC[C@](O)(C1OC2CC(C)CCC2C(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-/m0/s1
InChIKeyZIBITWUSDCXPLG-QGYYGARCSA-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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@](O)(C1OC2CC(C)CCC2C(C)(C)N1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZIBITWUSDCXPLG-QGYYGARCSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 135054571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).