2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H13ClF3NO2 — CID 2900224

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13ClF3NO2/c16-11-6-5-8(15(17,18)19)7-12(11)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,9-10H,1-4H2
InChIKeyKMLOBSGHLLHBMB-UHFFFAOYSA-N
MW331.72 g/mol
LogP4.04
Rot. Bonds1

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2900224) has the molecular formula C15H13ClF3NO2 and a molecular weight of 331.72 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2900224
Molecular FormulaC15H13ClF3NO2
Molecular Weight331.72 g/mol
Exact Mass331.06
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13ClF3NO2/c16-11-6-5-8(15(17,18)19)7-12(11)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,9-10H,1-4H2
InChIKeyKMLOBSGHLLHBMB-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2900224) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KMLOBSGHLLHBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO2/c16-11-6-5-8(15(17,18)19)7-12(11)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,9-10H,1-4H2.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-chloro-5-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 331.72 g/mol, XLogP of 4.04, 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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2900224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).