2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione

C17H12ClF3N2O2 — CID 68783163

IUPAC2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N2O2/c18-13-8-10(17(19,20)21)9-22-14(13)6-3-7-23-15(24)11-4-1-2-5-12(11)16(23)25/h1-2,4-5,8-9H,3,6-7H2
InChIKeyYJSXIGKTHDSKSW-UHFFFAOYSA-N
MW368.74 g/mol
LogP3.98
Rot. Bonds4

About 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione

2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione (PubChem CID 68783163) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione
PubChem CID68783163
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N2O2/c18-13-8-10(17(19,20)21)9-22-14(13)6-3-7-23-15(24)11-4-1-2-5-12(11)16(23)25/h1-2,4-5,8-9H,3,6-7H2
InChIKeyYJSXIGKTHDSKSW-UHFFFAOYSA-N
XLogP3.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione (CID 68783163) is 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione?
The InChIKey is YJSXIGKTHDSKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c18-13-8-10(17(19,20)21)9-22-14(13)6-3-7-23-15(24)11-4-1-2-5-12(11)16(23)25/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione?
2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione has a molecular weight of 368.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 68783163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).