2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H16BrCl3F2N2O — CID 171300763

IUPAC2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](C(F)F)N2CCNCC2)ccc(Cl)c1Br
InChIInChI=1S/C12H14BrClF2N2O.2ClH/c13-9-8(14)2-1-7(11(9)19)10(12(15)16)18-5-3-17-4-6-18;;/h1-2,10,12,17,19H,3-6H2;2*1H/t10-;;/m0../s1
InChIKeyBNQDABWKAPNELK-XRIOVQLTSA-N
MW428.53 g/mol
LogP3.86
Rot. Bonds3

About 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171300763) has the molecular formula C12H16BrCl3F2N2O and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171300763
Molecular FormulaC12H16BrCl3F2N2O
Molecular Weight428.53 g/mol
Exact Mass425.95
IUPAC Name2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](C(F)F)N2CCNCC2)ccc(Cl)c1Br
InChIInChI=1S/C12H14BrClF2N2O.2ClH/c13-9-8(14)2-1-7(11(9)19)10(12(15)16)18-5-3-17-4-6-18;;/h1-2,10,12,17,19H,3-6H2;2*1H/t10-;;/m0../s1
InChIKeyBNQDABWKAPNELK-XRIOVQLTSA-N
XLogP3.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
CID 171299683
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171276068
1-[(1S)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171294601
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279994

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171300763) is 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c([C@@H](C(F)F)N2CCNCC2)ccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is BNQDABWKAPNELK-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H14BrClF2N2O.2ClH/c13-9-8(14)2-1-7(11(9)19)10(12(15)16)18-5-3-17-4-6-18;;/h1-2,10,12,17,19H,3-6H2;2*1H/t10-;;/m0../s1.
What are the key properties of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 428.53 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171300763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).