5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one

C18H19FN2O2 — CID 25267383

IUPAC5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
SMILESCNc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1
InChIInChI=1S/C18H19FN2O2/c1-20-14-3-5-15(6-4-14)21-12-13-11-16(23-10-2-9-19)7-8-17(13)18(21)22/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyMRWHXDLNHCFOLY-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.63
Rot. Bonds6

About 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one

5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one (PubChem CID 25267383) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
PubChem CID25267383
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
SMILESCNc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1
InChIInChI=1S/C18H19FN2O2/c1-20-14-3-5-15(6-4-14)21-12-13-11-16(23-10-2-9-19)7-8-17(13)18(21)22/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyMRWHXDLNHCFOLY-UHFFFAOYSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one (CID 25267383) is 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one is CNc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1.
What is the InChIKey of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is MRWHXDLNHCFOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-20-14-3-5-15(6-4-14)21-12-13-11-16(23-10-2-9-19)7-8-17(13)18(21)22/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 314.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 25267383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).