1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine

C21H24BrFN2O — CID 69208349

IUPAC1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine
SMILESFc1cc(Br)cc(COC[C@@]2(N3CCNCC3)CCc3ccccc32)c1
InChIInChI=1S/C21H24BrFN2O/c22-18-11-16(12-19(23)13-18)14-26-15-21(25-9-7-24-8-10-25)6-5-17-3-1-2-4-20(17)21/h1-4,11-13,24H,5-10,14-15H2/t21-/m0/s1
InChIKeySXKWCMDIMASEPA-NRFANRHFSA-N
MW419.34 g/mol
LogP3.85
Rot. Bonds5

About 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine

1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine (PubChem CID 69208349) has the molecular formula C21H24BrFN2O and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine
PubChem CID69208349
Molecular FormulaC21H24BrFN2O
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine
SMILESFc1cc(Br)cc(COC[C@@]2(N3CCNCC3)CCc3ccccc32)c1
InChIInChI=1S/C21H24BrFN2O/c22-18-11-16(12-19(23)13-18)14-26-15-21(25-9-7-24-8-10-25)6-5-17-3-1-2-4-20(17)21/h1-4,11-13,24H,5-10,14-15H2/t21-/m0/s1
InChIKeySXKWCMDIMASEPA-NRFANRHFSA-N
XLogP3.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3,5-Dibromophenyl)methoxy]-1-phenylethyl]piperazine
CID 10321715
1-[2-[(3-Bromo-5-iodophenyl)methoxy]-1-phenylethyl]piperazine
CID 44338545
(S)-1-(2-(3,5-dibromobenzyloxy)-1-phenylethyl)piperazine
CID 44338587
1-[(1R)-2-[(3,5-dibromophenyl)methoxy]-1-phenylethyl]piperazine
CID 44338638
1-[1-[(3,5-Difluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine
CID 11949384
1-[1-[(3,5-Difluorophenyl)methoxymethyl]-5,6-difluoro-2,3-dihydroinden-1-yl]piperazine
CID 11949387
1-[1-[(3-Bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine
CID 23147670
1-[1-[[3-(Trifluoromethyl)phenyl]methoxymethyl]-2,3-dihydroinden-1-yl]piperazine
CID 23147688
1-[2-[1-(3,5-Difluorophenyl)ethoxymethyl]-1,3-dihydroinden-2-yl]piperazine
CID 23147719
1-[2-[(3,5-Difluorophenyl)methoxymethyl]-1,3-dihydroinden-2-yl]piperazine
CID 23147722
1-[2-[[3-Fluoro-5-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dihydroinden-2-yl]piperazine
CID 23147739
1-[2-[(3-Bromo-5-fluorophenyl)methoxymethyl]-1,3-dihydroinden-2-yl]piperazine
CID 23147760

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine?
The IUPAC name of 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine (CID 69208349) is 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine?
The canonical SMILES for 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine is Fc1cc(Br)cc(COC[C@@]2(N3CCNCC3)CCc3ccccc32)c1.
What is the InChIKey of 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine?
The InChIKey is SXKWCMDIMASEPA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24BrFN2O/c22-18-11-16(12-19(23)13-18)14-26-15-21(25-9-7-24-8-10-25)6-5-17-3-1-2-4-20(17)21/h1-4,11-13,24H,5-10,14-15H2/t21-/m0/s1.
What are the key properties of 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine?
1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine has a molecular weight of 419.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(3-bromo-5-fluorophenyl)methoxymethyl]-2,3-dihydroinden-1-yl]piperazine is sourced from PubChem (CID 69208349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).