(1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine

C16H16BrFN2 — CID 97321638

IUPAC(1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine
SMILESC[C@H](N[C@H]1CCc2c(F)cc(Br)cc21)c1ccncc1
InChIInChI=1S/C16H16BrFN2/c1-10(11-4-6-19-7-5-11)20-16-3-2-13-14(16)8-12(17)9-15(13)18/h4-10,16,20H,2-3H2,1H3/t10-,16-/m0/s1
InChIKeyHASZEFNXAZPMFZ-QFYYESIMSA-N
MW335.22 g/mol
LogP4.32
Rot. Bonds3

About (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine

(1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 97321638) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID97321638
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name(1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine
SMILESC[C@H](N[C@H]1CCc2c(F)cc(Br)cc21)c1ccncc1
InChIInChI=1S/C16H16BrFN2/c1-10(11-4-6-19-7-5-11)20-16-3-2-13-14(16)8-12(17)9-15(13)18/h4-10,16,20H,2-3H2,1H3/t10-,16-/m0/s1
InChIKeyHASZEFNXAZPMFZ-QFYYESIMSA-N
XLogP4.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine (CID 97321638) is (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine is C[C@H](N[C@H]1CCc2c(F)cc(Br)cc21)c1ccncc1.
What is the InChIKey of (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is HASZEFNXAZPMFZ-QFYYESIMSA-N. The full InChI is InChI=1S/C16H16BrFN2/c1-10(11-4-6-19-7-5-11)20-16-3-2-13-14(16)8-12(17)9-15(13)18/h4-10,16,20H,2-3H2,1H3/t10-,16-/m0/s1.
What are the key properties of (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine?
(1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 335.22 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-bromo-4-fluoro-N-[(1S)-1-pyridin-4-ylethyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 97321638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).