7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol

C11H11F3N2O — CID 90718591

IUPAC7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol
SMILESNc1cccc2cn(CCC(F)(F)F)c(O)c12
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)4-5-16-6-7-2-1-3-8(15)9(7)10(16)17/h1-3,6,17H,4-5,15H2
InChIKeyHZAHGFZFCDYHMB-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.88
Rot. Bonds2

About 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol

7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol (PubChem CID 90718591) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol.

Molecular Properties

Compound Name7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol
PubChem CID90718591
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol
SMILESNc1cccc2cn(CCC(F)(F)F)c(O)c12
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)4-5-16-6-7-2-1-3-8(15)9(7)10(16)17/h1-3,6,17H,4-5,15H2
InChIKeyHZAHGFZFCDYHMB-UHFFFAOYSA-N
XLogP2.88
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol?
The IUPAC name of 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol (CID 90718591) is 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol.
What is the SMILES notation for 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol?
The canonical SMILES for 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol is Nc1cccc2cn(CCC(F)(F)F)c(O)c12.
What is the InChIKey of 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol?
The InChIKey is HZAHGFZFCDYHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)4-5-16-6-7-2-1-3-8(15)9(7)10(16)17/h1-3,6,17H,4-5,15H2.
What are the key properties of 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol?
7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol has a molecular weight of 244.22 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(3,3,3-trifluoropropyl)isoindol-1-ol is sourced from PubChem (CID 90718591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).