2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride

C13H19Cl2F3N2O2 — CID 171299723

IUPAC2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
SMILESCOc1cc(F)cc([C@H](C(F)F)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C13H17F3N2O2.2ClH/c1-20-10-7-8(14)6-9(12(10)19)11(13(15)16)18-4-2-17-3-5-18;;/h6-7,11,13,17,19H,2-5H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyJDPNDUNZECYFDU-NVJADKKVSA-N
MW363.21 g/mol
LogP2.59
Rot. Bonds4

About 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride (PubChem CID 171299723) has the molecular formula C13H19Cl2F3N2O2 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
PubChem CID171299723
Molecular FormulaC13H19Cl2F3N2O2
Molecular Weight363.21 g/mol
Exact Mass362.08
IUPAC Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
SMILESCOc1cc(F)cc([C@H](C(F)F)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C13H17F3N2O2.2ClH/c1-20-10-7-8(14)6-9(12(10)19)11(13(15)16)18-4-2-17-3-5-18;;/h6-7,11,13,17,19H,2-5H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyJDPNDUNZECYFDU-NVJADKKVSA-N
XLogP2.59
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171302201
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171302213
2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
CID 171299683
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
4-fluoro-2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171299716
1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286184
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-[(1R)-2,2-difluoro-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171280176

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride?
The IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride (CID 171299723) is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride is COc1cc(F)cc([C@H](C(F)F)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride?
The InChIKey is JDPNDUNZECYFDU-NVJADKKVSA-N. The full InChI is InChI=1S/C13H17F3N2O2.2ClH/c1-20-10-7-8(14)6-9(12(10)19)11(13(15)16)18-4-2-17-3-5-18;;/h6-7,11,13,17,19H,2-5H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride?
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride has a molecular weight of 363.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride is sourced from PubChem (CID 171299723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).