1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride

C25H28ClFN2O2 — CID 171162806

IUPAC1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C25H27FN2O2.ClH/c26-14-13-23(28-17-15-27-16-18-28)20-11-12-24(29-21-7-3-1-4-8-21)25(19-20)30-22-9-5-2-6-10-22;/h1-12,19,23,27H,13-18H2;1H/t23-;/m0./s1
InChIKeyLACCKYVSUPGFBO-BQAIUKQQSA-N
MW442.96 g/mol
LogP6.00
Rot. Bonds8

About 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171162806) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171162806
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C25H27FN2O2.ClH/c26-14-13-23(28-17-15-27-16-18-28)20-11-12-24(29-21-7-3-1-4-8-21)25(19-20)30-22-9-5-2-6-10-22;/h1-12,19,23,27H,13-18H2;1H/t23-;/m0./s1
InChIKeyLACCKYVSUPGFBO-BQAIUKQQSA-N
XLogP6.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-3-fluoro-1-(3-phenoxyphenyl)propyl]piperazine;hydrochloride
CID 171163278
1-[(1R)-3-fluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172730
1-[(1R)-2-fluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182615
1-[(1R)-3-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propyl]piperazine
CID 171172841
1-[(1S)-4,4,4-trifluoro-1-(4-phenoxyphenyl)butyl]piperazine
CID 171165897
1-[(1R)-1-(4-phenoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308008
4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171163905
1-[(1S)-1-(4-phenoxyphenyl)hexyl]piperazine
CID 171309305
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163574
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170858
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165467
1-[(1S)-3-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165765

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride (CID 171162806) is 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is LACCKYVSUPGFBO-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H27FN2O2.ClH/c26-14-13-23(28-17-15-27-16-18-28)20-11-12-24(29-21-7-3-1-4-8-21)25(19-20)30-22-9-5-2-6-10-22;/h1-12,19,23,27H,13-18H2;1H/t23-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 442.96 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-diphenoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171162806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).