(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate

C11H8F3NO2 — CID 123707734

IUPAC(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate
SMILES[H]/N=C1\Cc2ccccc2C1OC(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(16)17-9-7-4-2-1-3-6(7)5-8(9)15/h1-4,9,15H,5H2/b15-8+
InChIKeyBKRYWTGLTXOUJI-OVCLIPMQSA-N
MW243.18 g/mol
LogP2.41
Rot. Bonds1

About (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate

(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate (PubChem CID 123707734) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate
PubChem CID123707734
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate
SMILES[H]/N=C1\Cc2ccccc2C1OC(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(16)17-9-7-4-2-1-3-6(7)5-8(9)15/h1-4,9,15H,5H2/b15-8+
InChIKeyBKRYWTGLTXOUJI-OVCLIPMQSA-N
XLogP2.41
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate (CID 123707734) is (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate is [H]/N=C1\Cc2ccccc2C1OC(=O)C(F)(F)F.
What is the InChIKey of (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is BKRYWTGLTXOUJI-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)10(16)17-9-7-4-2-1-3-6(7)5-8(9)15/h1-4,9,15H,5H2/b15-8+.
What are the key properties of (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate?
(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 243.18 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 123707734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).