4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

C22H26BrFN2 — CID 18665048

IUPAC4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(Br)cc32)CC1(C)C
InChIInChI=1S/C22H26BrFN2/c1-22(2)14-26(11-10-25(22)3)21-13-19(15-4-7-17(24)8-5-15)18-9-6-16(23)12-20(18)21/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1
InChIKeyNAYPPFWCBZMRQV-CTNGQTDRSA-N
MW417.37 g/mol
LogP5.19
Rot. Bonds2

About 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 18665048) has the molecular formula C22H26BrFN2 and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID18665048
Molecular FormulaC22H26BrFN2
Molecular Weight417.37 g/mol
Exact Mass416.13
IUPAC Name4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(Br)cc32)CC1(C)C
InChIInChI=1S/C22H26BrFN2/c1-22(2)14-26(11-10-25(22)3)21-13-19(15-4-7-17(24)8-5-15)18-9-6-16(23)12-20(18)21/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1
InChIKeyNAYPPFWCBZMRQV-CTNGQTDRSA-N
XLogP5.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 18665048) is 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(Br)cc32)CC1(C)C.
What is the InChIKey of 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is NAYPPFWCBZMRQV-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H26BrFN2/c1-22(2)14-26(11-10-25(22)3)21-13-19(15-4-7-17(24)8-5-15)18-9-6-16(23)12-20(18)21/h4-9,12,19,21H,10-11,13-14H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine has a molecular weight of 417.37 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 18665048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).