2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

C22H29Cl2FN2O — CID 52947781

IUPAC2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C22H27FN2O.2ClH/c1-16-2-7-19-20(17-3-5-18(23)6-4-17)15-22(21(19)14-16)25-10-8-24(9-11-25)12-13-26;;/h2-7,14,20,22,26H,8-13,15H2,1H3;2*1H
InChIKeyVALARKCQRJJIMH-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 52947781) has the molecular formula C22H29Cl2FN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID52947781
Molecular FormulaC22H29Cl2FN2O
Molecular Weight427.39 g/mol
Exact Mass426.16
IUPAC Name2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C22H27FN2O.2ClH/c1-16-2-7-19-20(17-3-5-18(23)6-4-17)15-22(21(19)14-16)25-10-8-24(9-11-25)12-13-26;;/h2-7,14,20,22,26H,8-13,15H2,1H3;2*1H
InChIKeyVALARKCQRJJIMH-UHFFFAOYSA-N
XLogP4.16
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride with MolForge

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Related Compounds

Tefludazine
CID 71240
2-{4-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-2,2-dimethyl-piperazin-1-yl}-ethanol
CID 10787324
2-{4-[6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethanol
CID 10320519
2-{4-[3-(4-Fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethanol
CID 13154791
2-{4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 13154795
2-{4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 4913274
2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
CID 6917689
4-[3-(4-Fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10246528
1-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-3,3-dimethyl-piperazine
CID 10617001
4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10641744
4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10835172
1-[6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-4-methyl-piperazine
CID 13154762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (CID 52947781) is 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is Cc1ccc2c(c1)C(N1CCN(CCO)CC1)CC2c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is VALARKCQRJJIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O.2ClH/c1-16-2-7-19-20(17-3-5-18(23)6-4-17)15-22(21(19)14-16)25-10-8-24(9-11-25)12-13-26;;/h2-7,14,20,22,26H,8-13,15H2,1H3;2*1H.
What are the key properties of 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 427.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 52947781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).