(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile

C12H7F3N2O2 — CID 155935724

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile
SMILESN#C[C@@H](CC(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H7F3N2O2/c13-12(14,15)5-7(6-16)17-10(18)8-3-1-2-4-9(8)11(17)19/h1-4,7H,5H2/t7-/m1/s1
InChIKeyXWKKWCSLDHPEKE-SSDOTTSWSA-N
MW268.19 g/mol
LogP2.13
Rot. Bonds2

About (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile

(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile (PubChem CID 155935724) has the molecular formula C12H7F3N2O2 and a molecular weight of 268.19 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile
PubChem CID155935724
Molecular FormulaC12H7F3N2O2
Molecular Weight268.19 g/mol
Exact Mass268.05
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile
SMILESN#C[C@@H](CC(F)(F)F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H7F3N2O2/c13-12(14,15)5-7(6-16)17-10(18)8-3-1-2-4-9(8)11(17)19/h1-4,7H,5H2/t7-/m1/s1
InChIKeyXWKKWCSLDHPEKE-SSDOTTSWSA-N
XLogP2.13
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 52.13
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 (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile (CID 155935724) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile is N#C[C@@H](CC(F)(F)F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile?
The InChIKey is XWKKWCSLDHPEKE-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H7F3N2O2/c13-12(14,15)5-7(6-16)17-10(18)8-3-1-2-4-9(8)11(17)19/h1-4,7H,5H2/t7-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile has a molecular weight of 268.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 155935724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).