4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one

C16H15FN2O — CID 82165774

IUPAC4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESNc1cccc2c1CN(CCc1ccc(F)cc1)C2=O
InChIInChI=1S/C16H15FN2O/c17-12-6-4-11(5-7-12)8-9-19-10-14-13(16(19)20)2-1-3-15(14)18/h1-7H,8-10,18H2
InChIKeyVAACDBIQIAKHTE-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.61
Rot. Bonds3

About 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one

4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one (PubChem CID 82165774) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
PubChem CID82165774
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
SMILESNc1cccc2c1CN(CCc1ccc(F)cc1)C2=O
InChIInChI=1S/C16H15FN2O/c17-12-6-4-11(5-7-12)8-9-19-10-14-13(16(19)20)2-1-3-15(14)18/h1-7H,8-10,18H2
InChIKeyVAACDBIQIAKHTE-UHFFFAOYSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 82165770
4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one
CID 11077439
4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
CID 82165756
4-amino-2-prop-2-enyl-3H-isoindol-1-one
CID 70237308
4-amino-2-iodo-3H-isoindol-1-one
CID 134313534
2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
CID 19363240
4-fluoro-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 165464110
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3H-pyridine-2,6-dione
CID 66705466
4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one
CID 82165788
2-[3-(4-fluorophenyl)-3-oxopropyl]-3H-isoindol-1-one
CID 62025088
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
5-amino-2-methyl-3,4-dihydroisoquinolin-1-one
CID 14171272

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one (CID 82165774) is 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one is Nc1cccc2c1CN(CCc1ccc(F)cc1)C2=O.
What is the InChIKey of 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is VAACDBIQIAKHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c17-12-6-4-11(5-7-12)8-9-19-10-14-13(16(19)20)2-1-3-15(14)18/h1-7H,8-10,18H2.
What are the key properties of 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one?
4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 270.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 82165774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).