2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol

C13H16Br2F2N2O2 — CID 171175218

IUPAC2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
SMILESOCC(F)(F)[C@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H16Br2F2N2O2/c14-9-5-8(6-10(15)11(9)21)12(13(16,17)7-20)19-3-1-18-2-4-19/h5-6,12,18,20-21H,1-4,7H2/t12-/m0/s1
InChIKeyXGMNCCQOBCIRBJ-LBPRGKRZSA-N
MW430.09 g/mol
LogP2.49
Rot. Bonds4

About 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol

2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol (PubChem CID 171175218) has the molecular formula C13H16Br2F2N2O2 and a molecular weight of 430.09 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
PubChem CID171175218
Molecular FormulaC13H16Br2F2N2O2
Molecular Weight430.09 g/mol
Exact Mass427.95
IUPAC Name2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
SMILESOCC(F)(F)[C@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H16Br2F2N2O2/c14-9-5-8(6-10(15)11(9)21)12(13(16,17)7-20)19-3-1-18-2-4-19/h5-6,12,18,20-21H,1-4,7H2/t12-/m0/s1
InChIKeyXGMNCCQOBCIRBJ-LBPRGKRZSA-N
XLogP2.49
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175826
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3R)-3-(3-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179233
(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175314
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175626
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol (CID 171175218) is 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol is OCC(F)(F)[C@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1.
What is the InChIKey of 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
The InChIKey is XGMNCCQOBCIRBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16Br2F2N2O2/c14-9-5-8(6-10(15)11(9)21)12(13(16,17)7-20)19-3-1-18-2-4-19/h5-6,12,18,20-21H,1-4,7H2/t12-/m0/s1.
What are the key properties of 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol?
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol has a molecular weight of 430.09 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171175218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).