(1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine

C12H12FN — CID 73053498

IUPAC(1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine
SMILES[2H]C([2H])(C#C)N[C@@H]1c2ccccc2C[C@H]1[18F]
InChIInChI=1S/C12H12FN/c1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13/h1,3-6,11-12,14H,7-8H2/t11-,12-/m1/s1/i7D2,13-1
InChIKeyNYDFHNRLRLOAGB-CSGOTEPJSA-N
MW190.25 g/mol
LogP1.84
Rot. Bonds2

About (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine

(1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine (PubChem CID 73053498) has the molecular formula C12H12FN and a molecular weight of 190.25 g/mol. Its IUPAC name is (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine
PubChem CID73053498
Molecular FormulaC12H12FN
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine
SMILES[2H]C([2H])(C#C)N[C@@H]1c2ccccc2C[C@H]1[18F]
InChIInChI=1S/C12H12FN/c1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13/h1,3-6,11-12,14H,7-8H2/t11-,12-/m1/s1/i7D2,13-1
InChIKeyNYDFHNRLRLOAGB-CSGOTEPJSA-N
XLogP1.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine (CID 73053498) is (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine is [2H]C([2H])(C#C)N[C@@H]1c2ccccc2C[C@H]1[18F].
What is the InChIKey of (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine?
The InChIKey is NYDFHNRLRLOAGB-CSGOTEPJSA-N. The full InChI is InChI=1S/C12H12FN/c1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13/h1,3-6,11-12,14H,7-8H2/t11-,12-/m1/s1/i7D2,13-1.
What are the key properties of (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine?
(1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine has a molecular weight of 190.25 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N-(1,1-dideuterioprop-2-ynyl)-2-(18F)fluoro-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 73053498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).