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

C24H30ClFN2 — CID 70053503

IUPAC3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCNC(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)C1(C)C
InChIInChI=1S/C24H30ClFN2/c1-15(2)28-12-11-27-23(24(28,3)4)22-14-20(16-5-8-18(26)9-6-16)19-10-7-17(25)13-21(19)22/h5-10,13,15,20,22-23,27H,11-12,14H2,1-4H3
InChIKeyRPIPKORHLNKPMQ-UHFFFAOYSA-N
MW400.97 g/mol
LogP5.56
Rot. Bonds3

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

3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine (PubChem CID 70053503) 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-dimethyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine
PubChem CID70053503
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-dimethyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCNC(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)C1(C)C
InChIInChI=1S/C24H30ClFN2/c1-15(2)28-12-11-27-23(24(28,3)4)22-14-20(16-5-8-18(26)9-6-16)19-10-7-17(25)13-21(19)22/h5-10,13,15,20,22-23,27H,11-12,14H2,1-4H3
InChIKeyRPIPKORHLNKPMQ-UHFFFAOYSA-N
XLogP5.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-dimethyl-1-propan-2-ylpiperazine?
The IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine (CID 70053503) is 3-[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 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine?
The canonical SMILES for 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine is CC(C)N1CCNC(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)C1(C)C.
What is the InChIKey of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine?
The InChIKey is RPIPKORHLNKPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2/c1-15(2)28-12-11-27-23(24(28,3)4)22-14-20(16-5-8-18(26)9-6-16)19-10-7-17(25)13-21(19)22/h5-10,13,15,20,22-23,27H,11-12,14H2,1-4H3.
What are the key properties of 3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine?
3-[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 5.56, 3 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-dimethyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 70053503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).