2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one

C16H15FN2O — CID 25266662

IUPAC2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3cc(F)ccc3C2=O)cc1
InChIInChI=1S/C16H15FN2O/c1-18(2)13-4-6-14(7-5-13)19-10-11-9-12(17)3-8-15(11)16(19)20/h3-9H,10H2,1-2H3
InChIKeyMITRLQYJICIILM-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.05
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one

2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one (PubChem CID 25266662) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
PubChem CID25266662
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
SMILESCN(C)c1ccc(N2Cc3cc(F)ccc3C2=O)cc1
InChIInChI=1S/C16H15FN2O/c1-18(2)13-4-6-14(7-5-13)19-10-11-9-12(17)3-8-15(11)16(19)20/h3-9H,10H2,1-2H3
InChIKeyMITRLQYJICIILM-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one (CID 25266662) is 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one is CN(C)c1ccc(N2Cc3cc(F)ccc3C2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one?
The InChIKey is MITRLQYJICIILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-18(2)13-4-6-14(7-5-13)19-10-11-9-12(17)3-8-15(11)16(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one?
2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one has a molecular weight of 270.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 25266662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).