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

C22H26BrFN2 — CID 70055083

IUPAC3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCNC(C2CC(c3ccc(F)cc3)c3ccc(Br)cc32)C1(C)C
InChIInChI=1S/C22H26BrFN2/c1-22(2)21(25-10-11-26(22)3)20-13-18(14-4-7-16(24)8-5-14)17-9-6-15(23)12-19(17)20/h4-9,12,18,20-21,25H,10-11,13H2,1-3H3
InChIKeyFOMZAQKFXVROSE-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.89
Rot. Bonds2

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

3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 70055083) has the molecular formula C22H26BrFN2 and a molecular weight of 417.37 g/mol. Its IUPAC name is 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID70055083
Molecular FormulaC22H26BrFN2
Molecular Weight417.37 g/mol
Exact Mass416.13
IUPAC Name3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCNC(C2CC(c3ccc(F)cc3)c3ccc(Br)cc32)C1(C)C
InChIInChI=1S/C22H26BrFN2/c1-22(2)21(25-10-11-26(22)3)20-13-18(14-4-7-16(24)8-5-14)17-9-6-15(23)12-19(17)20/h4-9,12,18,20-21,25H,10-11,13H2,1-3H3
InChIKeyFOMZAQKFXVROSE-UHFFFAOYSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 70055083) is 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is CN1CCNC(C2CC(c3ccc(F)cc3)c3ccc(Br)cc32)C1(C)C.
What is the InChIKey of 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is FOMZAQKFXVROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2/c1-22(2)21(25-10-11-26(22)3)20-13-18(14-4-7-16(24)8-5-14)17-9-6-15(23)12-19(17)20/h4-9,12,18,20-21,25H,10-11,13H2,1-3H3.
What are the key properties of 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
3-[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 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 70055083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).