2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione

C24H26F2N2O2 — CID 67296749

IUPAC2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cccc(NCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C24H26F2N2O2/c25-24(26)12-10-18(11-13-24)16-27-19-7-3-5-17(15-19)6-4-14-28-22(29)20-8-1-2-9-21(20)23(28)30/h1-3,5,7-9,15,18,27H,4,6,10-14,16H2
InChIKeyIQPRXLMUTRGYDG-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.15
Rot. Bonds7

About 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione

2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione (PubChem CID 67296749) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione
PubChem CID67296749
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cccc(NCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C24H26F2N2O2/c25-24(26)12-10-18(11-13-24)16-27-19-7-3-5-17(15-19)6-4-14-28-22(29)20-8-1-2-9-21(20)23(28)30/h1-3,5,7-9,15,18,27H,4,6,10-14,16H2
InChIKeyIQPRXLMUTRGYDG-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione (CID 67296749) is 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1cccc(NCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione?
The InChIKey is IQPRXLMUTRGYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c25-24(26)12-10-18(11-13-24)16-27-19-7-3-5-17(15-19)6-4-14-28-22(29)20-8-1-2-9-21(20)23(28)30/h1-3,5,7-9,15,18,27H,4,6,10-14,16H2.
What are the key properties of 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione has a molecular weight of 412.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4,4-difluorocyclohexyl)methylamino]phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 67296749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).