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

C24H30ClFN2 — CID 70053771

IUPAC3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
SMILESCCC1(CC)C(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)NCCN1C
InChIInChI=1S/C24H30ClFN2/c1-4-24(5-2)23(27-12-13-28(24)3)22-15-20(16-6-9-18(26)10-7-16)19-11-8-17(25)14-21(19)22/h6-11,14,20,22-23,27H,4-5,12-13,15H2,1-3H3
InChIKeyOFHGHGDLKARVMJ-UHFFFAOYSA-N
MW400.97 g/mol
LogP5.56
Rot. Bonds4

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

3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine (PubChem CID 70053771) has the molecular formula C24H30ClFN2 and a molecular weight of 400.97 g/mol. Its IUPAC name is 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine.

Molecular Properties

Compound Name3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
PubChem CID70053771
Molecular FormulaC24H30ClFN2
Molecular Weight400.97 g/mol
Exact Mass400.21
IUPAC Name3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
SMILESCCC1(CC)C(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)NCCN1C
InChIInChI=1S/C24H30ClFN2/c1-4-24(5-2)23(27-12-13-28(24)3)22-15-20(16-6-9-18(26)10-7-16)19-11-8-17(25)14-21(19)22/h6-11,14,20,22-23,27H,4-5,12-13,15H2,1-3H3
InChIKeyOFHGHGDLKARVMJ-UHFFFAOYSA-N
XLogP5.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
The IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine (CID 70053771) is 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine.
What is the SMILES notation for 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
The canonical SMILES for 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine is CCC1(CC)C(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)NCCN1C.
What is the InChIKey of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
The InChIKey is OFHGHGDLKARVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2/c1-4-24(5-2)23(27-12-13-28(24)3)22-15-20(16-6-9-18(26)10-7-16)19-11-8-17(25)14-21(19)22/h6-11,14,20,22-23,27H,4-5,12-13,15H2,1-3H3.
What are the key properties of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine has a molecular weight of 400.97 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine is sourced from PubChem (CID 70053771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).