(3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C14H16F4N2O3 — CID 171180076

IUPAC(3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C14H16F4N2O3/c15-13(16,8-21)12(20-6-4-19-5-7-20)9-2-1-3-10-11(9)23-14(17,18)22-10/h1-3,12,19,21H,4-8H2/t12-/m1/s1
InChIKeyDPUNHCNCBMUPSQ-GFCCVEGCSA-N
MW336.29 g/mol
LogP1.58
Rot. Bonds4

About (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171180076) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171180076
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name(3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C14H16F4N2O3/c15-13(16,8-21)12(20-6-4-19-5-7-20)9-2-1-3-10-11(9)23-14(17,18)22-10/h1-3,12,19,21H,4-8H2/t12-/m1/s1
InChIKeyDPUNHCNCBMUPSQ-GFCCVEGCSA-N
XLogP1.58
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol 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-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180081
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171279276
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
CID 171279270
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
CID 171170879
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171279271
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutyl]piperazine
CID 171165561
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutyl]piperazine
CID 171170924
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine
CID 171279294
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171291894

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171180076) is (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.
What is the InChIKey of (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is DPUNHCNCBMUPSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16F4N2O3/c15-13(16,8-21)12(20-6-4-19-5-7-20)9-2-1-3-10-11(9)23-14(17,18)22-10/h1-3,12,19,21H,4-8H2/t12-/m1/s1.
What are the key properties of (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 336.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171180076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).