5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one

C11H11F3N2O — CID 64553558

IUPAC5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
SMILESNc1ccc2c(c1)CC(=O)N2CCC(F)(F)F
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)3-4-16-9-2-1-8(15)5-7(9)6-10(16)17/h1-2,5H,3-4,6,15H2
InChIKeyIFGPFAIXKMQVSC-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.11
Rot. Bonds2

About 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one

5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one (PubChem CID 64553558) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one.

Molecular Properties

Compound Name5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
PubChem CID64553558
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
SMILESNc1ccc2c(c1)CC(=O)N2CCC(F)(F)F
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)3-4-16-9-2-1-8(15)5-7(9)6-10(16)17/h1-2,5H,3-4,6,15H2
InChIKeyIFGPFAIXKMQVSC-UHFFFAOYSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one?
The IUPAC name of 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one (CID 64553558) is 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one.
What is the SMILES notation for 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one?
The canonical SMILES for 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one is Nc1ccc2c(c1)CC(=O)N2CCC(F)(F)F.
What is the InChIKey of 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one?
The InChIKey is IFGPFAIXKMQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)3-4-16-9-2-1-8(15)5-7(9)6-10(16)17/h1-2,5H,3-4,6,15H2.
What are the key properties of 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one?
5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one is sourced from PubChem (CID 64553558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).