2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione

C12H11F3N2O2 — CID 43753207

IUPAC2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
SMILESNCCC(N1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)9(5-6-16)17-10(18)7-3-1-2-4-8(7)11(17)19/h1-4,9H,5-6,16H2
InChIKeyOWXAYCCNBCRCNF-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.56
Rot. Bonds3

About 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione

2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione (PubChem CID 43753207) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
PubChem CID43753207
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
SMILESNCCC(N1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)9(5-6-16)17-10(18)7-3-1-2-4-8(7)11(17)19/h1-4,9H,5-6,16H2
InChIKeyOWXAYCCNBCRCNF-UHFFFAOYSA-N
XLogP1.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-3-amino-1-phenylpropyl]isoindole-1,3-dione
CID 70370419
2-(7-amino-2,2,7-trimethyl-6-oxooctan-3-yl)isoindole-1,3-dione
CID 20633738
2-(1-aminopentan-2-yl)-3-methylideneisoindol-1-one
CID 65192144
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111
2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
CID 12968542
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;2-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]isoindole-1,3-dione
CID 167640242
2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione (CID 43753207) is 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione is NCCC(N1C(=O)c2ccccc2C1=O)C(F)(F)F.
What is the InChIKey of 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione?
The InChIKey is OWXAYCCNBCRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)9(5-6-16)17-10(18)7-3-1-2-4-8(7)11(17)19/h1-4,9H,5-6,16H2.
What are the key properties of 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione?
2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione has a molecular weight of 272.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 43753207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).