(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol

C14H16F3NO2 — CID 135066610

IUPAC(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
SMILESO[C@H]1C[C@H]2COCN2[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)10-3-1-9(2-4-10)13-6-12(19)5-11-7-20-8-18(11)13/h1-4,11-13,19H,5-8H2/t11-,12-,13+/m0/s1
InChIKeyTUVJVLPHJKKOCT-RWMBFGLXSA-N
MW287.28 g/mol
LogP2.56
Rot. Bonds1

About (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol

(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol (PubChem CID 135066610) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol.

Molecular Properties

Compound Name(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
PubChem CID135066610
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol
SMILESO[C@H]1C[C@H]2COCN2[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)10-3-1-9(2-4-10)13-6-12(19)5-11-7-20-8-18(11)13/h1-4,11-13,19H,5-8H2/t11-,12-,13+/m0/s1
InChIKeyTUVJVLPHJKKOCT-RWMBFGLXSA-N
XLogP2.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol with MolForge

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Related Compounds

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CID 91163657
2-(2,3-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-ol
CID 91234960
2-(3,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-ol
CID 91518047
2-(2,4-Difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-ol
CID 91579834
8-Benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-ol
CID 117697932
[(4R)-1-benzyl-4-(2,2-difluoroethoxy)pyrrolidin-2-yl]methanol
CID 117822429
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]piperidine-3,4,5-triol
CID 118911803
1-Butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 121418845
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3,4,5-triol
CID 135302730
(2R,3R,4R)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3,4-diol
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(2S,4R)-2-(hydroxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
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Frequently Asked Questions

What is the IUPAC name of (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
The IUPAC name of (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol (CID 135066610) is (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol.
What is the SMILES notation for (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
The canonical SMILES for (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol is O[C@H]1C[C@H]2COCN2[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
The InChIKey is TUVJVLPHJKKOCT-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)10-3-1-9(2-4-10)13-6-12(19)5-11-7-20-8-18(11)13/h1-4,11-13,19H,5-8H2/t11-,12-,13+/m0/s1.
What are the key properties of (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol?
(5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol has a molecular weight of 287.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8aS)-5-[4-(trifluoromethyl)phenyl]-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridin-7-ol is sourced from PubChem (CID 135066610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).