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

C13H16BrF3N2O — CID 171175826

IUPAC(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1cc(F)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2O/c14-10-5-9(6-11(15)7-10)12(13(16,17)8-20)19-3-1-18-2-4-19/h5-7,12,18,20H,1-4,8H2/t12-/m0/s1
InChIKeyCTFKIHGVARUHGR-LBPRGKRZSA-N
MW353.18 g/mol
LogP2.16
Rot. Bonds4

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

(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171175826) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171175826
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1cc(F)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H16BrF3N2O/c14-10-5-9(6-11(15)7-10)12(13(16,17)8-20)19-3-1-18-2-4-19/h5-7,12,18,20H,1-4,8H2/t12-/m0/s1
InChIKeyCTFKIHGVARUHGR-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

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Related Compounds

(3R)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179233
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
1-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171276834
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173510
(3R)-3-(4-bromo-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178529
(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175314
(3R)-3-(2-amino-3,5-dibromophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190431
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171175826) is (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@H](c1cc(F)cc(Br)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is CTFKIHGVARUHGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c14-10-5-9(6-11(15)7-10)12(13(16,17)8-20)19-3-1-18-2-4-19/h5-7,12,18,20H,1-4,8H2/t12-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3-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-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171175826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).