2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride

C12H16Cl2F4N2O — CID 171297604

IUPAC2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(F)c1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14F4N2O.2ClH/c13-7-1-2-8(14)11(19)9(7)10(12(15)16)18-5-3-17-4-6-18;;/h1-2,10,12,17,19H,3-6H2;2*1H/t10-;;/m1../s1
InChIKeyROYWGEWEJJEXIE-YQFADDPSSA-N
MW351.17 g/mol
LogP2.73
Rot. Bonds3

About 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride (PubChem CID 171297604) has the molecular formula C12H16Cl2F4N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
PubChem CID171297604
Molecular FormulaC12H16Cl2F4N2O
Molecular Weight351.17 g/mol
Exact Mass350.06
IUPAC Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(F)c1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14F4N2O.2ClH/c13-7-1-2-8(14)11(19)9(7)10(12(15)16)18-5-3-17-4-6-18;;/h1-2,10,12,17,19H,3-6H2;2*1H/t10-;;/m1../s1
InChIKeyROYWGEWEJJEXIE-YQFADDPSSA-N
XLogP2.73
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299483
1-[(1R)-2,2-difluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277667
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171292460
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
1-[(1R)-2,2-difluoro-1-(2,3,5,6-tetrafluorophenyl)ethyl]piperazine;dihydrochloride
CID 171280635
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285431
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride?
The IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride (CID 171297604) is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride is Cl.Cl.Oc1c(F)ccc(F)c1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride?
The InChIKey is ROYWGEWEJJEXIE-YQFADDPSSA-N. The full InChI is InChI=1S/C12H14F4N2O.2ClH/c13-7-1-2-8(14)11(19)9(7)10(12(15)16)18-5-3-17-4-6-18;;/h1-2,10,12,17,19H,3-6H2;2*1H/t10-;;/m1../s1.
What are the key properties of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride?
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride has a molecular weight of 351.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride is sourced from PubChem (CID 171297604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).