7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol

C13H17FN2O2 — CID 91074876

IUPAC7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol
SMILESCCOCc1c2cccc(N)c2c(O)n1CCF
InChIInChI=1S/C13H17FN2O2/c1-2-18-8-11-9-4-3-5-10(15)12(9)13(17)16(11)7-6-14/h3-5,17H,2,6-8,15H2,1H3
InChIKeyVFEZSTQLRGBNMZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.44
Rot. Bonds5

About 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol

7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol (PubChem CID 91074876) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol.

Molecular Properties

Compound Name7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol
PubChem CID91074876
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol
SMILESCCOCc1c2cccc(N)c2c(O)n1CCF
InChIInChI=1S/C13H17FN2O2/c1-2-18-8-11-9-4-3-5-10(15)12(9)13(17)16(11)7-6-14/h3-5,17H,2,6-8,15H2,1H3
InChIKeyVFEZSTQLRGBNMZ-UHFFFAOYSA-N
XLogP2.44
TPSA60.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Amino-3-ethyl-2-(2-fluoroethyl)isoindol-1-ol
CID 90740335
7-Amino-3-methyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
CID 90747922
7-Amino-2-(2-fluoroethyl)-3-(hydroxymethyl)isoindol-1-ol
CID 90861749
7-Amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol
CID 90961053
7-Amino-2-(2,2-difluoropropyl)-3-methylisoindol-1-ol
CID 90962723
7-Amino-2-(2,2-difluoroethyl)-3-methylisoindol-1-ol
CID 90970727
7-Amino-2-(2-fluoroethyl)-3-(methoxymethyl)isoindol-1-ol
CID 91023021
7-Amino-2-(2-fluoro-2-methylpropyl)isoindol-1-ol
CID 91033330
7-Amino-2-(2-fluoroethyl)-3-(pyrrolidin-1-ylmethyl)isoindol-1-ol
CID 91172267
7-Amino-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 91217804
7-Amino-2-(2-fluoroethyl)-3-propylisoindol-1-ol
CID 91575691
3-(3,6-dihydro-2H-1,4-oxazin-5-yl)-5-[(3-fluorooxan-4-yl)amino]-1-(oxan-4-yl)indol-2-ol
CID 156126615

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol?
The IUPAC name of 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol (CID 91074876) is 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol.
What is the SMILES notation for 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol?
The canonical SMILES for 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol is CCOCc1c2cccc(N)c2c(O)n1CCF.
What is the InChIKey of 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol?
The InChIKey is VFEZSTQLRGBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-2-18-8-11-9-4-3-5-10(15)12(9)13(17)16(11)7-6-14/h3-5,17H,2,6-8,15H2,1H3.
What are the key properties of 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol?
7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol has a molecular weight of 252.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(ethoxymethyl)-2-(2-fluoroethyl)isoindol-1-ol is sourced from PubChem (CID 91074876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).