(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H17BrCl2F2N2O — CID 171179097

IUPAC(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1ccc(Cl)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H16BrClF2N2O.ClH/c14-10-7-9(1-2-11(10)15)12(13(16,17)8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyCZHUPFQOLZAPFF-UTONKHPSSA-N
MW406.10 g/mol
LogP3.10
Rot. Bonds4

About (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171179097) has the molecular formula C13H17BrCl2F2N2O and a molecular weight of 406.10 g/mol. Its IUPAC name is (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171179097
Molecular FormulaC13H17BrCl2F2N2O
Molecular Weight406.10 g/mol
Exact Mass403.99
IUPAC Name(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1ccc(Cl)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H16BrClF2N2O.ClH/c14-10-7-9(1-2-11(10)15)12(13(16,17)8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyCZHUPFQOLZAPFF-UTONKHPSSA-N
XLogP3.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179093
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
2-chloro-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175626
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171179097) is (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@@H](c1ccc(Cl)c(Br)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is CZHUPFQOLZAPFF-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16BrClF2N2O.ClH/c14-10-7-9(1-2-11(10)15)12(13(16,17)8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1.
What are the key properties of (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 406.10 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171179097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).