[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate

C17H20F3NO3 — CID 91367462

IUPAC[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate
SMILESCCCC(=O)OC1c2ccc(C(F)(F)F)cc2C(=O)N1CC(C)C
InChIInChI=1S/C17H20F3NO3/c1-4-5-14(22)24-16-12-7-6-11(17(18,19)20)8-13(12)15(23)21(16)9-10(2)3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyYZJQHHFDGARCBB-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.16
Rot. Bonds5

About [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate

[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate (PubChem CID 91367462) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate
PubChem CID91367462
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate
SMILESCCCC(=O)OC1c2ccc(C(F)(F)F)cc2C(=O)N1CC(C)C
InChIInChI=1S/C17H20F3NO3/c1-4-5-14(22)24-16-12-7-6-11(17(18,19)20)8-13(12)15(23)21(16)9-10(2)3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyYZJQHHFDGARCBB-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate?
The IUPAC name of [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate (CID 91367462) is [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate.
What is the SMILES notation for [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate?
The canonical SMILES for [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate is CCCC(=O)OC1c2ccc(C(F)(F)F)cc2C(=O)N1CC(C)C.
What is the InChIKey of [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate?
The InChIKey is YZJQHHFDGARCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-4-5-14(22)24-16-12-7-6-11(17(18,19)20)8-13(12)15(23)21(16)9-10(2)3/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate?
[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate has a molecular weight of 343.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate is sourced from PubChem (CID 91367462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).