4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride

C13H18ClF3N2O2 — CID 171174977

IUPAC4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1ccc(O)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2O2.ClH/c14-10-7-9(1-2-11(10)20)12(13(15,16)8-19)18-5-3-17-4-6-18;/h1-2,7,12,17,19-20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyFCFNJBNYHLTLRM-YDALLXLXSA-N
MW326.75 g/mol
LogP1.53
Rot. Bonds4

About 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride

4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride (PubChem CID 171174977) has the molecular formula C13H18ClF3N2O2 and a molecular weight of 326.75 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
PubChem CID171174977
Molecular FormulaC13H18ClF3N2O2
Molecular Weight326.75 g/mol
Exact Mass326.10
IUPAC Name4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1ccc(O)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2O2.ClH/c14-10-7-9(1-2-11(10)20)12(13(15,16)8-19)18-5-3-17-4-6-18;/h1-2,7,12,17,19-20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyFCFNJBNYHLTLRM-YDALLXLXSA-N
XLogP1.53
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;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

(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175626
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-ethoxyphenol;hydrochloride
CID 171178730
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride?
The IUPAC name of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride (CID 171174977) is 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride is Cl.OCC(F)(F)[C@H](c1ccc(O)c(F)c1)N1CCNCC1.
What is the InChIKey of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride?
The InChIKey is FCFNJBNYHLTLRM-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F3N2O2.ClH/c14-10-7-9(1-2-11(10)20)12(13(15,16)8-19)18-5-3-17-4-6-18;/h1-2,7,12,17,19-20H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride?
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride has a molecular weight of 326.75 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride is sourced from PubChem (CID 171174977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).