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

C17H17FN2O2 — CID 25266341

IUPAC5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
SMILESCNc1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1
InChIInChI=1S/C17H17FN2O2/c1-19-13-2-4-14(5-3-13)20-11-12-10-15(22-9-8-18)6-7-16(12)17(20)21/h2-7,10,19H,8-9,11H2,1H3
InChIKeyVBSDRHBBULUKRP-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.24
Rot. Bonds5

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

5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one (PubChem CID 25266341) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
PubChem CID25266341
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
SMILESCNc1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1
InChIInChI=1S/C17H17FN2O2/c1-19-13-2-4-14(5-3-13)20-11-12-10-15(22-9-8-18)6-7-16(12)17(20)21/h2-7,10,19H,8-9,11H2,1H3
InChIKeyVBSDRHBBULUKRP-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one (CID 25266341) is 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one is CNc1ccc(N2Cc3cc(OCCF)ccc3C2=O)cc1.
What is the InChIKey of 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is VBSDRHBBULUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-19-13-2-4-14(5-3-13)20-11-12-10-15(22-9-8-18)6-7-16(12)17(20)21/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one?
5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 300.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 25266341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).