4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride

C14H22Cl2F2N2O3 — CID 171291492

IUPAC4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](C(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20F2N2O3.2ClH/c1-20-10-7-9(19)8-11(21-2)12(10)13(14(15)16)18-5-3-17-4-6-18;;/h7-8,13-14,17,19H,3-6H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyJJXHDLRLMFHYEN-GXKRWWSZSA-N
MW375.24 g/mol
LogP2.46
Rot. Bonds5

About 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride

4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride (PubChem CID 171291492) has the molecular formula C14H22Cl2F2N2O3 and a molecular weight of 375.24 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
PubChem CID171291492
Molecular FormulaC14H22Cl2F2N2O3
Molecular Weight375.24 g/mol
Exact Mass374.10
IUPAC Name4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](C(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20F2N2O3.2ClH/c1-20-10-7-9(19)8-11(21-2)12(10)13(14(15)16)18-5-3-17-4-6-18;;/h7-8,13-14,17,19H,3-6H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyJJXHDLRLMFHYEN-GXKRWWSZSA-N
XLogP2.46
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278867
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171181788
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol
CID 171183397
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286184
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171189535
1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171278888

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
The IUPAC name of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride (CID 171291492) is 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride.
What is the SMILES notation for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
The canonical SMILES for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride is COc1cc(O)cc(OC)c1[C@@H](C(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
The InChIKey is JJXHDLRLMFHYEN-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H20F2N2O3.2ClH/c1-20-10-7-9(19)8-11(21-2)12(10)13(14(15)16)18-5-3-17-4-6-18;;/h7-8,13-14,17,19H,3-6H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride?
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride has a molecular weight of 375.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol;dihydrochloride is sourced from PubChem (CID 171291492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).