2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol

C13H17F3N2O2 — CID 171175024

IUPAC2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
SMILESOCC(F)(F)[C@H](c1cccc(F)c1O)N1CCNCC1
InChIInChI=1S/C13H17F3N2O2/c14-10-3-1-2-9(11(10)20)12(13(15,16)8-19)18-6-4-17-5-7-18/h1-3,12,17,19-20H,4-8H2/t12-/m0/s1
InChIKeyJESDCFODDYLTQE-LBPRGKRZSA-N
MW290.28 g/mol
LogP1.11
Rot. Bonds4

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

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol (PubChem CID 171175024) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
PubChem CID171175024
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
SMILESOCC(F)(F)[C@H](c1cccc(F)c1O)N1CCNCC1
InChIInChI=1S/C13H17F3N2O2/c14-10-3-1-2-9(11(10)20)12(13(15,16)8-19)18-6-4-17-5-7-18/h1-3,12,17,19-20H,4-8H2/t12-/m0/s1
InChIKeyJESDCFODDYLTQE-LBPRGKRZSA-N
XLogP1.11
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021
(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177518
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-ethoxyphenol;hydrochloride
CID 171178098
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
(3R)-3-(2-bromo-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179151
(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302352
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162790

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol?
The IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol (CID 171175024) is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol?
The canonical SMILES for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol is OCC(F)(F)[C@H](c1cccc(F)c1O)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol?
The InChIKey is JESDCFODDYLTQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-10-3-1-2-9(11(10)20)12(13(15,16)8-19)18-6-4-17-5-7-18/h1-3,12,17,19-20H,4-8H2/t12-/m0/s1.
What are the key properties of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol?
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol has a molecular weight of 290.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol is sourced from PubChem (CID 171175024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).