(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride

C15H18Cl2F3NO2 — CID 172911702

IUPAC(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride
SMILESCl.O[C@@H]1C[C@H]2CNC[C@H]2C[C@H]1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H17ClF3NO2.ClH/c16-11-5-10(15(17,18)19)1-2-13(11)22-14-4-9-7-20-6-8(9)3-12(14)21;/h1-2,5,8-9,12,14,20-21H,3-4,6-7H2;1H/t8-,9+,12+,14+;/m0./s1
InChIKeyJSUGZIGUWLPEKK-DFDNETORSA-N
MW372.21 g/mol
LogP3.52
Rot. Bonds2

About (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride

(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride (PubChem CID 172911702) has the molecular formula C15H18Cl2F3NO2 and a molecular weight of 372.21 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride
PubChem CID172911702
Molecular FormulaC15H18Cl2F3NO2
Molecular Weight372.21 g/mol
Exact Mass371.07
IUPAC Name(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride
SMILESCl.O[C@@H]1C[C@H]2CNC[C@H]2C[C@H]1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H17ClF3NO2.ClH/c16-11-5-10(15(17,18)19)1-2-13(11)22-14-4-9-7-20-6-8(9)3-12(14)21;/h1-2,5,8-9,12,14,20-21H,3-4,6-7H2;1H/t8-,9+,12+,14+;/m0./s1
InChIKeyJSUGZIGUWLPEKK-DFDNETORSA-N
XLogP3.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride?
The IUPAC name of (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride (CID 172911702) is (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride is Cl.O[C@@H]1C[C@H]2CNC[C@H]2C[C@H]1Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride?
The InChIKey is JSUGZIGUWLPEKK-DFDNETORSA-N. The full InChI is InChI=1S/C15H17ClF3NO2.ClH/c16-11-5-10(15(17,18)19)1-2-13(11)22-14-4-9-7-20-6-8(9)3-12(14)21;/h1-2,5,8-9,12,14,20-21H,3-4,6-7H2;1H/t8-,9+,12+,14+;/m0./s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride?
(3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride has a molecular weight of 372.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol;hydrochloride is sourced from PubChem (CID 172911702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).