(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

C23H34F3NO2 — CID 135054250

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-trifluoro-3-methylbutan-2-ol
SMILESCC1CCC2C(C1)OC([C@@](O)(C(C)C)C(F)(F)F)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C23H34F3NO2/c1-15(2)22(28,23(24,25)26)20-27(14-17-9-7-6-8-10-17)21(4,5)18-12-11-16(3)13-19(18)29-20/h6-10,15-16,18-20,28H,11-14H2,1-5H3/t16?,18?,19?,20?,22-/m0/s1
InChIKeyHXDWCGHZYYCMTQ-AXRRCCKLSA-N
MW413.52 g/mol
LogP5.38
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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-ol (PubChem CID 135054250) has the molecular formula C23H34F3NO2 and a molecular weight of 413.52 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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-ol
PubChem CID135054250
Molecular FormulaC23H34F3NO2
Molecular Weight413.52 g/mol
Exact Mass413.25
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-trifluoro-3-methylbutan-2-ol
SMILESCC1CCC2C(C1)OC([C@@](O)(C(C)C)C(F)(F)F)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C23H34F3NO2/c1-15(2)22(28,23(24,25)26)20-27(14-17-9-7-6-8-10-17)21(4,5)18-12-11-16(3)13-19(18)29-20/h6-10,15-16,18-20,28H,11-14H2,1-5H3/t16?,18?,19?,20?,22-/m0/s1
InChIKeyHXDWCGHZYYCMTQ-AXRRCCKLSA-N
XLogP5.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.38
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-trifluoro-3-methylbutan-2-ol with MolForge

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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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-ol (CID 135054250) 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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-ol is CC1CCC2C(C1)OC([C@@](O)(C(C)C)C(F)(F)F)N(Cc1ccccc1)C2(C)C.
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-trifluoro-3-methylbutan-2-ol?
The InChIKey is HXDWCGHZYYCMTQ-AXRRCCKLSA-N. The full InChI is InChI=1S/C23H34F3NO2/c1-15(2)22(28,23(24,25)26)20-27(14-17-9-7-6-8-10-17)21(4,5)18-12-11-16(3)13-19(18)29-20/h6-10,15-16,18-20,28H,11-14H2,1-5H3/t16?,18?,19?,20?,22-/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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-ol has a molecular weight of 413.52 g/mol, XLogP of 5.38, 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-trifluoro-3-methylbutan-2-ol is sourced from PubChem (CID 135054250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).