2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione

C19H18F2N2O2 — CID 118733336

IUPAC2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCNCc1ccc(F)cc1F
InChIInChI=1S/C19H18F2N2O2/c20-14-8-7-13(17(21)11-14)12-22-9-3-4-10-23-18(24)15-5-1-2-6-16(15)19(23)25/h1-2,5-8,11,22H,3-4,9-10,12H2
InChIKeyGCDDVKBHBCMYIE-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione

2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione (PubChem CID 118733336) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
PubChem CID118733336
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCNCc1ccc(F)cc1F
InChIInChI=1S/C19H18F2N2O2/c20-14-8-7-13(17(21)11-14)12-22-9-3-4-10-23-18(24)15-5-1-2-6-16(15)19(23)25/h1-2,5-8,11,22H,3-4,9-10,12H2
InChIKeyGCDDVKBHBCMYIE-UHFFFAOYSA-N
XLogP3.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione
CID 3920815
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
2-[4-[(2-ethoxy-5-nitrophenyl)methylamino]butyl]isoindole-1,3-dione
CID 119128857
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione (CID 118733336) is 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCNCc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione?
The InChIKey is GCDDVKBHBCMYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-14-8-7-13(17(21)11-14)12-22-9-3-4-10-23-18(24)15-5-1-2-6-16(15)19(23)25/h1-2,5-8,11,22H,3-4,9-10,12H2.
What are the key properties of 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione?
2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione has a molecular weight of 344.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 118733336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).