(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H14F3NO3 — CID 98353834

IUPAC(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)22-10-7-5-9(6-8-10)19-13(20)11-3-1-2-4-12(11)14(19)21/h5-8,11-12H,1-4H2/t11-,12+
InChIKeyQOFIFFOGXIZYFH-TXEJJXNPSA-N
MW313.27 g/mol
LogP3.26
Rot. Bonds2

About (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98353834) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98353834
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)22-10-7-5-9(6-8-10)19-13(20)11-3-1-2-4-12(11)14(19)21/h5-8,11-12H,1-4H2/t11-,12+
InChIKeyQOFIFFOGXIZYFH-TXEJJXNPSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7218250
6-[4-(trifluoromethoxy)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 2822707
[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
CID 7279861
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 4256331
(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 2190599
(15R,19R)-17-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 51463995
4-methylidene-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 171061640
2-(4-iodophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979615
trans-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 91657528

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98353834) is (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QOFIFFOGXIZYFH-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)22-10-7-5-9(6-8-10)19-13(20)11-3-1-2-4-12(11)14(19)21/h5-8,11-12H,1-4H2/t11-,12+.
What are the key properties of (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 313.27 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98353834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).