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

C15H13FN2O — CID 82165770

IUPAC4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESNc1cccc2c1CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C15H13FN2O/c16-11-6-4-10(5-7-11)8-18-9-13-12(15(18)19)2-1-3-14(13)17/h1-7H,8-9,17H2
InChIKeyKHBOQYWUWSMKPQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.56
Rot. Bonds2

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

4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 82165770) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID82165770
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESNc1cccc2c1CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C15H13FN2O/c16-11-6-4-10(5-7-11)8-18-9-13-12(15(18)19)2-1-3-14(13)17/h1-7H,8-9,17H2
InChIKeyKHBOQYWUWSMKPQ-UHFFFAOYSA-N
XLogP2.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.56
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-[2-(4-fluorophenyl)ethyl]-3H-isoindol-1-one
CID 82165774
4-amino-2-prop-2-enyl-3H-isoindol-1-one
CID 70237308
4-amino-2-(2-methylpropyl)-3H-isoindol-1-one
CID 82165756
4-amino-2-iodo-3H-isoindol-1-one
CID 134313534
2-[(4-fluorophenyl)methyl]-5-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 2152023
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152029
5-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152064
2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2152027
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[(4-fluorophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
CID 3652278
methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
CID 66690076

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (CID 82165770) is 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is Nc1cccc2c1CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is KHBOQYWUWSMKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-11-6-4-10(5-7-11)8-18-9-13-12(15(18)19)2-1-3-14(13)17/h1-7H,8-9,17H2.
What are the key properties of 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 256.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 82165770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).