(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H16F3NO3 — CID 124786608

IUPAC(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)11-7-5-10(6-8-11)14(22)9-21-15(23)12-3-1-2-4-13(12)16(21)24/h1-2,5-8,12-14,22H,3-4,9H2/t12-,13-,14+/m1/s1
InChIKeyXRUKPBJHNJPGDG-MCIONIFRSA-N
MW339.31 g/mol
LogP2.69
Rot. Bonds3

About (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124786608) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID124786608
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)11-7-5-10(6-8-11)14(22)9-21-15(23)12-3-1-2-4-13(12)16(21)24/h1-2,5-8,12-14,22H,3-4,9H2/t12-,13-,14+/m1/s1
InChIKeyXRUKPBJHNJPGDG-MCIONIFRSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-2-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 100841976
3-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 94385012
(5R)-5-cyclopropyl-3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-methylimidazolidine-2,4-dione
CID 94385279
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
2-piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 4311567
3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 94386674
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
(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
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
3-(2-hydroxy-2-thiophen-3-ylethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106436283
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 8815627
2-[4-methyl-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24515380

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 124786608) is (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XRUKPBJHNJPGDG-MCIONIFRSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)11-7-5-10(6-8-11)14(22)9-21-15(23)12-3-1-2-4-13(12)16(21)24/h1-2,5-8,12-14,22H,3-4,9H2/t12-,13-,14+/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 339.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124786608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).