2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride

C15H23ClF2N2O3 — CID 171178098

IUPAC2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride
SMILESCCOc1cccc([C@H](N2CCNCC2)C(F)(F)CO)c1O.Cl
InChIInChI=1S/C15H22F2N2O3.ClH/c1-2-22-12-5-3-4-11(13(12)21)14(15(16,17)10-20)19-8-6-18-7-9-19;/h3-5,14,18,20-21H,2,6-10H2,1H3;1H/t14-;/m0./s1
InChIKeyIWBNDDMNZWNBID-UQKRIMTDSA-N
MW352.81 g/mol
LogP1.79
Rot. Bonds6

About 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride (PubChem CID 171178098) has the molecular formula C15H23ClF2N2O3 and a molecular weight of 352.81 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride
PubChem CID171178098
Molecular FormulaC15H23ClF2N2O3
Molecular Weight352.81 g/mol
Exact Mass352.14
IUPAC Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride
SMILESCCOc1cccc([C@H](N2CCNCC2)C(F)(F)CO)c1O.Cl
InChIInChI=1S/C15H22F2N2O3.ClH/c1-2-22-12-5-3-4-11(13(12)21)14(15(16,17)10-20)19-8-6-18-7-9-19;/h3-5,14,18,20-21H,2,6-10H2,1H3;1H/t14-;/m0./s1
InChIKeyIWBNDDMNZWNBID-UQKRIMTDSA-N
XLogP1.79
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-ethoxyphenol;hydrochloride
CID 171178730
(3R)-3-(2,6-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178786
(3R)-3-(2-ethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189996
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
CID 171296627
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177518
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171284011

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride (CID 171178098) is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride is CCOc1cccc([C@H](N2CCNCC2)C(F)(F)CO)c1O.Cl.
What is the InChIKey of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride?
The InChIKey is IWBNDDMNZWNBID-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H22F2N2O3.ClH/c1-2-22-12-5-3-4-11(13(12)21)14(15(16,17)10-20)19-8-6-18-7-9-19;/h3-5,14,18,20-21H,2,6-10H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride?
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride has a molecular weight of 352.81 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171178098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).