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

C22H26ClFN2 — CID 18665049

IUPAC4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCN([C@H]2C[C@H](c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C
InChIInChI=1S/C22H26ClFN2/c1-22(2)14-26(11-10-25(22)3)21-13-18(17-6-4-5-7-20(17)24)16-9-8-15(23)12-19(16)21/h4-9,12,18,21H,10-11,13-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyBEJFETGIBLFMPS-RXVVDRJESA-N
MW372.92 g/mol
LogP5.08
Rot. Bonds2

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

4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 18665049) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID18665049
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCN1CCN([C@H]2C[C@H](c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C
InChIInChI=1S/C22H26ClFN2/c1-22(2)14-26(11-10-25(22)3)21-13-18(17-6-4-5-7-20(17)24)16-9-8-15(23)12-19(16)21/h4-9,12,18,21H,10-11,13-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyBEJFETGIBLFMPS-RXVVDRJESA-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-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 18665049) is 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is CN1CCN([C@H]2C[C@H](c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C.
What is the InChIKey of 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is BEJFETGIBLFMPS-RXVVDRJESA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-22(2)14-26(11-10-25(22)3)21-13-18(17-6-4-5-7-20(17)24)16-9-8-15(23)12-19(16)21/h4-9,12,18,21H,10-11,13-14H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of 4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
4-[(1S,3S)-6-chloro-3-(2-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-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 18665049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).