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

C13H17F3N2O2 — CID 171175104

IUPAC4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
SMILESOCC(F)(F)[C@H](c1ccc(O)cc1F)N1CCNCC1
InChIInChI=1S/C13H17F3N2O2/c14-11-7-9(20)1-2-10(11)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m0/s1
InChIKeyYDFYPYHJYZQAMC-LBPRGKRZSA-N
MW290.28 g/mol
LogP1.11
Rot. Bonds4

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

4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol (PubChem CID 171175104) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
PubChem CID171175104
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
SMILESOCC(F)(F)[C@H](c1ccc(O)cc1F)N1CCNCC1
InChIInChI=1S/C13H17F3N2O2/c14-11-7-9(20)1-2-10(11)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m0/s1
InChIKeyYDFYPYHJYZQAMC-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

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Related Compounds

4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273283
(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
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol?
The IUPAC name of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol (CID 171175104) is 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol.
What is the SMILES notation for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol?
The canonical SMILES for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol is OCC(F)(F)[C@H](c1ccc(O)cc1F)N1CCNCC1.
What is the InChIKey of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol?
The InChIKey is YDFYPYHJYZQAMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-11-7-9(20)1-2-10(11)12(13(15,16)8-19)18-5-3-17-4-6-18/h1-2,7,12,17,19-20H,3-6,8H2/t12-/m0/s1.
What are the key properties of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol?
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-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 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol is sourced from PubChem (CID 171175104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).