2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine

C23H28ClFN2 — CID 70052544

IUPAC2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine
SMILESCC(C)C1(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CNCCN1C
InChIInChI=1S/C23H28ClFN2/c1-15(2)23(14-26-10-11-27(23)3)22-13-20(16-4-7-18(25)8-5-16)19-9-6-17(24)12-21(19)22/h4-9,12,15,20,22,26H,10-11,13-14H2,1-3H3
InChIKeyDEZSMQDYTPOSFI-UHFFFAOYSA-N
MW386.94 g/mol
LogP5.03
Rot. Bonds3

About 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine

2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine (PubChem CID 70052544) has the molecular formula C23H28ClFN2 and a molecular weight of 386.94 g/mol. Its IUPAC name is 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine
PubChem CID70052544
Molecular FormulaC23H28ClFN2
Molecular Weight386.94 g/mol
Exact Mass386.19
IUPAC Name2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine
SMILESCC(C)C1(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CNCCN1C
InChIInChI=1S/C23H28ClFN2/c1-15(2)23(14-26-10-11-27(23)3)22-13-20(16-4-7-18(25)8-5-16)19-9-6-17(24)12-21(19)22/h4-9,12,15,20,22,26H,10-11,13-14H2,1-3H3
InChIKeyDEZSMQDYTPOSFI-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.94
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine?
The IUPAC name of 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine (CID 70052544) is 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine.
What is the SMILES notation for 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine?
The canonical SMILES for 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine is CC(C)C1(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CNCCN1C.
What is the InChIKey of 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine?
The InChIKey is DEZSMQDYTPOSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2/c1-15(2)23(14-26-10-11-27(23)3)22-13-20(16-4-7-18(25)8-5-16)19-9-6-17(24)12-21(19)22/h4-9,12,15,20,22,26H,10-11,13-14H2,1-3H3.
What are the key properties of 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine?
2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine has a molecular weight of 386.94 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine is sourced from PubChem (CID 70052544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).