2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H13ClF3NO2 — CID 23316713

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C2C1
InChIInChI=1S/C16H13ClF3NO2/c1-8-2-4-10-11(6-8)15(23)21(14(10)22)13-7-9(16(18,19)20)3-5-12(13)17/h2-3,5,7,10-11H,4,6H2,1H3
InChIKeyFVXGCKJJMFOEGY-UHFFFAOYSA-N
MW343.73 g/mol
LogP4.20
Rot. Bonds1

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23316713) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23316713
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C2C1
InChIInChI=1S/C16H13ClF3NO2/c1-8-2-4-10-11(6-8)15(23)21(14(10)22)13-7-9(16(18,19)20)3-5-12(13)17/h2-3,5,7,10-11H,4,6H2,1H3
InChIKeyFVXGCKJJMFOEGY-UHFFFAOYSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23316713) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C2C1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FVXGCKJJMFOEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c1-8-2-4-10-11(6-8)15(23)21(14(10)22)13-7-9(16(18,19)20)3-5-12(13)17/h2-3,5,7,10-11H,4,6H2,1H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 343.73 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23316713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).