2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol

C14H20F2N2O2 — CID 171296627

IUPAC2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
SMILESCCOc1cccc([C@@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C14H20F2N2O2/c1-2-20-11-5-3-4-10(13(11)19)12(14(15)16)18-8-6-17-7-9-18/h3-5,12,14,17,19H,2,6-9H2,1H3/t12-/m0/s1
InChIKeyWJXVNEDYGOWYMK-LBPRGKRZSA-N
MW286.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol (PubChem CID 171296627) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
PubChem CID171296627
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
SMILESCCOc1cccc([C@@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C14H20F2N2O2/c1-2-20-11-5-3-4-10(13(11)19)12(14(15)16)18-8-6-17-7-9-18/h3-5,12,14,17,19H,2,6-9H2,1H3/t12-/m0/s1
InChIKeyWJXVNEDYGOWYMK-LBPRGKRZSA-N
XLogP2.00
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.00
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

1-[(1S)-1-(2-ethoxyphenyl)-2,2-difluoroethyl]piperazine
CID 171288181
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride
CID 171178098
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171284010
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-ethoxyphenol
CID 171287183
2-ethoxy-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296631
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171284011
2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284023
3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171293872
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol?
The IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol (CID 171296627) is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol is CCOc1cccc([C@@H](C(F)F)N2CCNCC2)c1O.
What is the InChIKey of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol?
The InChIKey is WJXVNEDYGOWYMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-2-20-11-5-3-4-10(13(11)19)12(14(15)16)18-8-6-17-7-9-18/h3-5,12,14,17,19H,2,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol?
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol has a molecular weight of 286.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol is sourced from PubChem (CID 171296627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).