(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C13H16ClF3N2O — CID 171178966

IUPAC(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@@H](c1cc(Cl)ccc1F)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O/c14-9-1-2-11(15)10(7-9)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m1/s1
InChIKeyJQIFTGIXPVPMHC-GFCCVEGCSA-N
MW308.73 g/mol
LogP2.05
Rot. Bonds4

About (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171178966) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171178966
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@@H](c1cc(Cl)ccc1F)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O/c14-9-1-2-11(15)10(7-9)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m1/s1
InChIKeyJQIFTGIXPVPMHC-GFCCVEGCSA-N
XLogP2.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol with MolForge

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Related Compounds

(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181830
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
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-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171178966) is (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@@H](c1cc(Cl)ccc1F)N1CCNCC1.
What is the InChIKey of (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is JQIFTGIXPVPMHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c14-9-1-2-11(15)10(7-9)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m1/s1.
What are the key properties of (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 308.73 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171178966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).