N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide

C14H12F3N3O2 — CID 110449061

IUPACN-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H12F3N3O2/c1-8(21)19-4-5-20-12(7-18)11-6-9(14(15,16)17)2-3-10(11)13(20)22/h2-3,6,12H,4-5H2,1H3,(H,19,21)
InChIKeyDTPFXMPEZJGYSK-UHFFFAOYSA-N
MW311.26 g/mol
LogP1.86
Rot. Bonds3

About N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide

N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide (PubChem CID 110449061) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
PubChem CID110449061
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC NameN-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H12F3N3O2/c1-8(21)19-4-5-20-12(7-18)11-6-9(14(15,16)17)2-3-10(11)13(20)22/h2-3,6,12H,4-5H2,1H3,(H,19,21)
InChIKeyDTPFXMPEZJGYSK-UHFFFAOYSA-N
XLogP1.86
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide (CID 110449061) is N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide is CC(=O)NCCN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N.
What is the InChIKey of N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide?
The InChIKey is DTPFXMPEZJGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-8(21)19-4-5-20-12(7-18)11-6-9(14(15,16)17)2-3-10(11)13(20)22/h2-3,6,12H,4-5H2,1H3,(H,19,21).
What are the key properties of N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide?
N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide has a molecular weight of 311.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide is sourced from PubChem (CID 110449061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).