4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

C22H26ClFN2 — CID 10809334

IUPAC4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1(C)C
InChIInChI=1S/C22H26ClFN2/c1-22(2)14-26(12-11-25(22)3)20-13-18(15-7-9-16(24)10-8-15)17-5-4-6-19(23)21(17)20/h4-10,18,20H,11-14H2,1-3H3
InChIKeyCRLRIFICOHQHTR-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.08
Rot. Bonds2

About 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 10809334) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID10809334
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1(C)C
InChIInChI=1S/C22H26ClFN2/c1-22(2)14-26(12-11-25(22)3)20-13-18(15-7-9-16(24)10-8-15)17-5-4-6-19(23)21(17)20/h4-10,18,20H,11-14H2,1-3H3
InChIKeyCRLRIFICOHQHTR-UHFFFAOYSA-N
XLogP5.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 10809334) is 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1(C)C.
What is the InChIKey of 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is CRLRIFICOHQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-22(2)14-26(12-11-25(22)3)20-13-18(15-7-9-16(24)10-8-15)17-5-4-6-19(23)21(17)20/h4-10,18,20H,11-14H2,1-3H3.
What are the key properties of 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
4-[7-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 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 10809334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).