3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

C22H26ClFN2 — CID 70053505

IUPAC3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCNC(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)C1(C)C
InChIInChI=1S/C22H26ClFN2/c1-22(2)21(25-10-11-26(22)3)20-13-18(14-4-7-16(24)8-5-14)19-12-15(23)6-9-17(19)20/h4-9,12,18,20-21,25H,10-11,13H2,1-3H3
InChIKeyXTSIDAGDWAKKTO-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.78
Rot. Bonds2

About 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 70053505) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID70053505
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCNC(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)C1(C)C
InChIInChI=1S/C22H26ClFN2/c1-22(2)21(25-10-11-26(22)3)20-13-18(14-4-7-16(24)8-5-14)19-12-15(23)6-9-17(19)20/h4-9,12,18,20-21,25H,10-11,13H2,1-3H3
InChIKeyXTSIDAGDWAKKTO-UHFFFAOYSA-N
XLogP4.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 70053505) is 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is CN1CCNC(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)C1(C)C.
What is the InChIKey of 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is XTSIDAGDWAKKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-22(2)21(25-10-11-26(22)3)20-13-18(14-4-7-16(24)8-5-14)19-12-15(23)6-9-17(19)20/h4-9,12,18,20-21,25H,10-11,13H2,1-3H3.
What are the key properties of 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine has a molecular weight of 372.92 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 70053505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).