(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine

C12H15F2NO — CID 122493944

IUPAC(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine
SMILESFCN[C@@H](CF)[C@H]1OCCc2ccccc21
InChIInChI=1S/C12H15F2NO/c13-7-11(15-8-14)12-10-4-2-1-3-9(10)5-6-16-12/h1-4,11-12,15H,5-8H2/t11-,12-/m0/s1
InChIKeyHLOHRETVYJOHLQ-RYUDHWBXSA-N
MW227.25 g/mol
LogP2.16
Rot. Bonds4

About (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine

(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine (PubChem CID 122493944) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine
PubChem CID122493944
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine
SMILESFCN[C@@H](CF)[C@H]1OCCc2ccccc21
InChIInChI=1S/C12H15F2NO/c13-7-11(15-8-14)12-10-4-2-1-3-9(10)5-6-16-12/h1-4,11-12,15H,5-8H2/t11-,12-/m0/s1
InChIKeyHLOHRETVYJOHLQ-RYUDHWBXSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine?
The IUPAC name of (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine (CID 122493944) is (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine.
What is the SMILES notation for (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine?
The canonical SMILES for (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine is FCN[C@@H](CF)[C@H]1OCCc2ccccc21.
What is the InChIKey of (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine?
The InChIKey is HLOHRETVYJOHLQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-7-11(15-8-14)12-10-4-2-1-3-9(10)5-6-16-12/h1-4,11-12,15H,5-8H2/t11-,12-/m0/s1.
What are the key properties of (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine?
(1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine has a molecular weight of 227.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-2-fluoro-N-(fluoromethyl)ethanamine is sourced from PubChem (CID 122493944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).