2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one

C11H12F3NO — CID 83208384

IUPAC2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO/c12-11(13,14)4-5-15-6-8-2-1-3-10(16)9(8)7-15/h6-7H,1-5H2
InChIKeyLILVHTBURPNSMR-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.96
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one

2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208384) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208384
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCC(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO/c12-11(13,14)4-5-15-6-8-2-1-3-10(16)9(8)7-15/h6-7H,1-5H2
InChIKeyLILVHTBURPNSMR-UHFFFAOYSA-N
XLogP2.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one (CID 83208384) is 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(CCC(F)(F)F)cc21.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is LILVHTBURPNSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)4-5-15-6-8-2-1-3-10(16)9(8)7-15/h6-7H,1-5H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one?
2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 231.22 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).