2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione

C20H13F6NO3 — CID 131801192

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6NO3/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)16(28)6-3-7-27-17(29)14-4-1-2-5-15(14)18(27)30/h1-2,4-5,8-10H,3,6-7H2
InChIKeyRFAWXXJGPBPTIV-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.98
Rot. Bonds5

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 131801192) has the molecular formula C20H13F6NO3 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID131801192
Molecular FormulaC20H13F6NO3
Molecular Weight429.32 g/mol
Exact Mass429.08
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6NO3/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)16(28)6-3-7-27-17(29)14-4-1-2-5-15(14)18(27)30/h1-2,4-5,8-10H,3,6-7H2
InChIKeyRFAWXXJGPBPTIV-UHFFFAOYSA-N
XLogP4.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methylphthalimide
CID 11074
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
N-(2-Methylallyl)-phthalimide
CID 231838
N,N'-Trimethylenediphthalimide
CID 248109
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
Phthalimidoacetone
CID 235046
Nms-P118
CID 49843531

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione (CID 131801192) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is RFAWXXJGPBPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO3/c21-19(22,23)12-8-11(9-13(10-12)20(24,25)26)16(28)6-3-7-27-17(29)14-4-1-2-5-15(14)18(27)30/h1-2,4-5,8-10H,3,6-7H2.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 429.32 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 131801192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).