1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

C21H28Cl2F2N2O — CID 171295622

IUPAC1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCc1cc([C@@H](C(F)F)N2CCNCC2)cc(C)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C21H26F2N2O.2ClH/c1-15-12-18(19(21(22)23)25-10-8-24-9-11-25)13-16(2)20(15)26-14-17-6-4-3-5-7-17;;/h3-7,12-13,19,21,24H,8-11,14H2,1-2H3;2*1H/t19-;;/m0../s1
InChIKeyIWZSBMVEEAHYNL-TXEPZDRESA-N
MW433.37 g/mol
LogP4.94
Rot. Bonds6

About 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (PubChem CID 171295622) has the molecular formula C21H28Cl2F2N2O and a molecular weight of 433.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
PubChem CID171295622
Molecular FormulaC21H28Cl2F2N2O
Molecular Weight433.37 g/mol
Exact Mass432.15
IUPAC Name1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
SMILESCc1cc([C@@H](C(F)F)N2CCNCC2)cc(C)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C21H26F2N2O.2ClH/c1-15-12-18(19(21(22)23)25-10-8-24-9-11-25)13-16(2)20(15)26-14-17-6-4-3-5-7-17;;/h3-7,12-13,19,21,24H,8-11,14H2,1-2H3;2*1H/t19-;;/m0../s1
InChIKeyIWZSBMVEEAHYNL-TXEPZDRESA-N
XLogP4.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2,2-difluoro-1-(3-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281175
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171282997
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)butyl]piperazine
CID 171283020
1-[(S)-cyclohexyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazine
CID 171283012
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
1-[(S)-(3,5-dimethyl-4-phenylmethoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171283016
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171288145
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride (CID 171295622) is 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is Cc1cc([C@@H](C(F)F)N2CCNCC2)cc(C)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
The InChIKey is IWZSBMVEEAHYNL-TXEPZDRESA-N. The full InChI is InChI=1S/C21H26F2N2O.2ClH/c1-15-12-18(19(21(22)23)25-10-8-24-9-11-25)13-16(2)20(15)26-14-17-6-4-3-5-7-17;;/h3-7,12-13,19,21,24H,8-11,14H2,1-2H3;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride has a molecular weight of 433.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).