4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile

C14H11F3N2O2 — CID 110448780

IUPAC4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(F)c(F)c(F)c2C(=O)N1CC1CCCO1
InChIInChI=1S/C14H11F3N2O2/c15-9-4-8-10(5-18)19(6-7-2-1-3-21-7)14(20)11(8)13(17)12(9)16/h4,7,10H,1-3,6H2
InChIKeyPESNPAIGUUUORP-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.30
Rot. Bonds2

About 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile

4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110448780) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile
PubChem CID110448780
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(F)c(F)c(F)c2C(=O)N1CC1CCCO1
InChIInChI=1S/C14H11F3N2O2/c15-9-4-8-10(5-18)19(6-7-2-1-3-21-7)14(20)11(8)13(17)12(9)16/h4,7,10H,1-3,6H2
InChIKeyPESNPAIGUUUORP-UHFFFAOYSA-N
XLogP2.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile (CID 110448780) is 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile is N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CC1CCCO1.
What is the InChIKey of 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is PESNPAIGUUUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-9-4-8-10(5-18)19(6-7-2-1-3-21-7)14(20)11(8)13(17)12(9)16/h4,7,10H,1-3,6H2.
What are the key properties of 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile?
4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 296.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).