2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride

C13H18BrClF2N2O2 — CID 171175681

IUPAC2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1cccc(Br)c1O)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O2.ClH/c14-10-3-1-2-9(11(10)20)12(13(15,16)8-19)18-6-4-17-5-7-18;/h1-3,12,17,19-20H,4-8H2;1H/t12-;/m0./s1
InChIKeyCNJKDBWNZXXXKC-YDALLXLXSA-N
MW387.65 g/mol
LogP2.15
Rot. Bonds4

About 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride

2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171175681) has the molecular formula C13H18BrClF2N2O2 and a molecular weight of 387.65 g/mol. Its IUPAC name is 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171175681
Molecular FormulaC13H18BrClF2N2O2
Molecular Weight387.65 g/mol
Exact Mass386.02
IUPAC Name2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1cccc(Br)c1O)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O2.ClH/c14-10-3-1-2-9(11(10)20)12(13(15,16)8-19)18-6-4-17-5-7-18;/h1-3,12,17,19-20H,4-8H2;1H/t12-;/m0./s1
InChIKeyCNJKDBWNZXXXKC-YDALLXLXSA-N
XLogP2.15
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(5-Bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride
CID 139241739
4-Bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 6982624
4-Bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
2-Bromo-6-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 61389667
2-Bromo-6-[[1-(4-fluorophenyl)ethylamino]methyl]phenol
CID 61389959
2-Bromo-6-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 61390589
2-Bromo-6-[[1-(2,4-difluorophenyl)ethylamino]methyl]phenol
CID 61390954
2-Bromo-6-[[1-(2,5-difluorophenyl)ethylamino]methyl]phenol
CID 61390960
2-Bromo-6-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 61390965
2-Bromo-6-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]phenol
CID 61391366
2-Bromo-6-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]phenol
CID 61391378
2-Bromo-6-[[1-(2-fluorophenyl)ethylamino]methyl]phenol
CID 61391550

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171175681) is 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.OCC(F)(F)[C@H](c1cccc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is CNJKDBWNZXXXKC-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2.ClH/c14-10-3-1-2-9(11(10)20)12(13(15,16)8-19)18-6-4-17-5-7-18;/h1-3,12,17,19-20H,4-8H2;1H/t12-;/m0./s1.
What are the key properties of 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 387.65 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171175681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).