(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C13H16BrF3N2O — CID 171175674

IUPAC(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1cc(F)ccc1Br)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2O/c14-11-2-1-9(15)7-10(11)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1
InChIKeyFIOAQWHQWBDPJH-LBPRGKRZSA-N
MW353.18 g/mol
LogP2.16
Rot. Bonds4

About (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171175674) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171175674
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1cc(F)ccc1Br)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2O/c14-11-2-1-9(15)7-10(11)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1
InChIKeyFIOAQWHQWBDPJH-LBPRGKRZSA-N
XLogP2.16
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(2-bromo-5-fluorophenyl)-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

(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163782
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175826
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
(3R)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179233
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171175674) is (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@H](c1cc(F)ccc1Br)N1CCNCC1.
What is the InChIKey of (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is FIOAQWHQWBDPJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c14-11-2-1-9(15)7-10(11)12(13(16,17)8-20)19-5-3-18-4-6-19/h1-2,7,12,18,20H,3-6,8H2/t12-/m0/s1.
What are the key properties of (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 353.18 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171175674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).