1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride

C15H24Cl2F2N2O3 — CID 171286184

IUPAC1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1cc(OC)c([C@@H](C(F)F)N2CCNCC2)cc1OC.Cl.Cl
InChIInChI=1S/C15H22F2N2O3.2ClH/c1-20-11-9-13(22-3)12(21-2)8-10(11)14(15(16)17)19-6-4-18-5-7-19;;/h8-9,14-15,18H,4-7H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyAQVDANLKMVQWRY-UTLKBRERSA-N
MW389.27 g/mol
LogP2.77
Rot. Bonds6

About 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171286184) has the molecular formula C15H24Cl2F2N2O3 and a molecular weight of 389.27 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
PubChem CID171286184
Molecular FormulaC15H24Cl2F2N2O3
Molecular Weight389.27 g/mol
Exact Mass388.11
IUPAC Name1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1cc(OC)c([C@@H](C(F)F)N2CCNCC2)cc1OC.Cl.Cl
InChIInChI=1S/C15H22F2N2O3.2ClH/c1-20-11-9-13(22-3)12(21-2)8-10(11)14(15(16)17)19-6-4-18-5-7-19;;/h8-9,14-15,18H,4-7H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyAQVDANLKMVQWRY-UTLKBRERSA-N
XLogP2.77
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(1S)-2,2-difluoro-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296858
1-[(1R)-2-fluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171273557
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291492
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278867
1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273581
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
1-[(1R)-2,2-difluoro-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171280176

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride (CID 171286184) is 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride is COc1cc(OC)c([C@@H](C(F)F)N2CCNCC2)cc1OC.Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is AQVDANLKMVQWRY-UTLKBRERSA-N. The full InChI is InChI=1S/C15H22F2N2O3.2ClH/c1-20-11-9-13(22-3)12(21-2)8-10(11)14(15(16)17)19-6-4-18-5-7-19;;/h8-9,14-15,18H,4-7H2,1-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 389.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171286184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).