(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol

C13H18F2N2O2 — CID 70652891

IUPAC(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol
SMILESOC[C@@H](O)Cc1cc(F)c(N2CCNCC2)cc1F
InChIInChI=1S/C13H18F2N2O2/c14-11-7-13(17-3-1-16-2-4-17)12(15)6-9(11)5-10(19)8-18/h6-7,10,16,18-19H,1-5,8H2/t10-/m0/s1
InChIKeyQADWNFSNPPTKQM-JTQLQIEISA-N
MW272.30 g/mol
LogP0.27
Rot. Bonds4

About (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol

(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol (PubChem CID 70652891) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol
PubChem CID70652891
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol
SMILESOC[C@@H](O)Cc1cc(F)c(N2CCNCC2)cc1F
InChIInChI=1S/C13H18F2N2O2/c14-11-7-13(17-3-1-16-2-4-17)12(15)6-9(11)5-10(19)8-18/h6-7,10,16,18-19H,1-5,8H2/t10-/m0/s1
InChIKeyQADWNFSNPPTKQM-JTQLQIEISA-N
XLogP0.27
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol?
The IUPAC name of (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol (CID 70652891) is (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol is OC[C@@H](O)Cc1cc(F)c(N2CCNCC2)cc1F.
What is the InChIKey of (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol?
The InChIKey is QADWNFSNPPTKQM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F2N2O2/c14-11-7-13(17-3-1-16-2-4-17)12(15)6-9(11)5-10(19)8-18/h6-7,10,16,18-19H,1-5,8H2/t10-/m0/s1.
What are the key properties of (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol?
(2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol has a molecular weight of 272.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,5-difluoro-4-piperazin-1-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 70652891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).