1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine

C13H16BrFN2 — CID 177252638

IUPAC1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine
SMILESF[C@H]1Cc2cc(Br)ccc2[C@H]1N1CCNCC1
InChIInChI=1S/C13H16BrFN2/c14-10-1-2-11-9(7-10)8-12(15)13(11)17-5-3-16-4-6-17/h1-2,7,12-13,16H,3-6,8H2/t12-,13+/m0/s1
InChIKeyRJYLIDKDFJQAGI-QWHCGFSZSA-N
MW299.19 g/mol
LogP2.29
Rot. Bonds1

About 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine

1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine (PubChem CID 177252638) has the molecular formula C13H16BrFN2 and a molecular weight of 299.19 g/mol. Its IUPAC name is 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine.

Molecular Properties

Compound Name1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine
PubChem CID177252638
Molecular FormulaC13H16BrFN2
Molecular Weight299.19 g/mol
Exact Mass298.05
IUPAC Name1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine
SMILESF[C@H]1Cc2cc(Br)ccc2[C@H]1N1CCNCC1
InChIInChI=1S/C13H16BrFN2/c14-10-1-2-11-9(7-10)8-12(15)13(11)17-5-3-16-4-6-17/h1-2,7,12-13,16H,3-6,8H2/t12-,13+/m0/s1
InChIKeyRJYLIDKDFJQAGI-QWHCGFSZSA-N
XLogP2.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine?
The IUPAC name of 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine (CID 177252638) is 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine.
What is the SMILES notation for 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine?
The canonical SMILES for 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine is F[C@H]1Cc2cc(Br)ccc2[C@H]1N1CCNCC1.
What is the InChIKey of 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine?
The InChIKey is RJYLIDKDFJQAGI-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H16BrFN2/c14-10-1-2-11-9(7-10)8-12(15)13(11)17-5-3-16-4-6-17/h1-2,7,12-13,16H,3-6,8H2/t12-,13+/m0/s1.
What are the key properties of 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine?
1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine has a molecular weight of 299.19 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-5-bromo-2-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine is sourced from PubChem (CID 177252638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).