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

C24H30ClFN2 — CID 10787201

IUPAC4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
SMILESCCC1(CC)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C
InChIInChI=1S/C24H30ClFN2/c1-4-24(5-2)16-28(13-12-27(24)3)23-15-21(17-6-9-19(26)10-7-17)20-11-8-18(25)14-22(20)23/h6-11,14,21,23H,4-5,12-13,15-16H2,1-3H3
InChIKeySWKUTDHWEYGQHY-UHFFFAOYSA-N
MW400.97 g/mol
LogP5.86
Rot. Bonds4

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

4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine (PubChem CID 10787201) has the molecular formula C24H30ClFN2 and a molecular weight of 400.97 g/mol. Its IUPAC name is 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
PubChem CID10787201
Molecular FormulaC24H30ClFN2
Molecular Weight400.97 g/mol
Exact Mass400.21
IUPAC Name4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
SMILESCCC1(CC)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C
InChIInChI=1S/C24H30ClFN2/c1-4-24(5-2)16-28(13-12-27(24)3)23-15-21(17-6-9-19(26)10-7-17)20-11-8-18(25)14-22(20)23/h6-11,14,21,23H,4-5,12-13,15-16H2,1-3H3
InChIKeySWKUTDHWEYGQHY-UHFFFAOYSA-N
XLogP5.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.97
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
The IUPAC name of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine (CID 10787201) is 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine.
What is the SMILES notation for 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
The canonical SMILES for 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine is CCC1(CC)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1C.
What is the InChIKey of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
The InChIKey is SWKUTDHWEYGQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2/c1-4-24(5-2)16-28(13-12-27(24)3)23-15-21(17-6-9-19(26)10-7-17)20-11-8-18(25)14-22(20)23/h6-11,14,21,23H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine?
4-[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 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine is sourced from PubChem (CID 10787201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).