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

C24H30ClFN2 — CID 11795296

IUPAC4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIInChI=1S/C24H30ClFN2/c1-16(2)28-12-11-27(15-24(28,3)4)23-14-21(17-5-8-19(26)9-6-17)20-10-7-18(25)13-22(20)23/h5-10,13,16,21,23H,11-12,14-15H2,1-4H3
InChIKeyFDUMSXVQMHLSOY-UHFFFAOYSA-N
MW400.97 g/mol
LogP5.86
Rot. Bonds3

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

4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine (PubChem CID 11795296) 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-dimethyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine
PubChem CID11795296
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-dimethyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIInChI=1S/C24H30ClFN2/c1-16(2)28-12-11-27(15-24(28,3)4)23-14-21(17-5-8-19(26)9-6-17)20-10-7-18(25)13-22(20)23/h5-10,13,16,21,23H,11-12,14-15H2,1-4H3
InChIKeyFDUMSXVQMHLSOY-UHFFFAOYSA-N
XLogP5.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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-dimethyl-1-propan-2-ylpiperazine?
The IUPAC name of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine (CID 11795296) is 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine.
What is the SMILES notation for 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine?
The canonical SMILES for 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine is CC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C.
What is the InChIKey of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine?
The InChIKey is FDUMSXVQMHLSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2/c1-16(2)28-12-11-27(15-24(28,3)4)23-14-21(17-5-8-19(26)9-6-17)20-10-7-18(25)13-22(20)23/h5-10,13,16,21,23H,11-12,14-15H2,1-4H3.
What are the key properties of 4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine?
4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine has a molecular weight of 400.97 g/mol, XLogP of 5.86, 3 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-dimethyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 11795296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).