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

C13H16BrCl2F5N2O — CID 171301923

IUPAC6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)ccc(C(F)(F)F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H14BrF5N2O.2ClH/c14-8-2-1-7(13(17,18)19)9(11(8)22)10(12(15)16)21-5-3-20-4-6-21;;/h1-2,10,12,20,22H,3-6H2;2*1H/t10-;;/m0../s1
InChIKeyLKFDQHNLQLZQEP-XRIOVQLTSA-N
MW462.08 g/mol
LogP4.23
Rot. Bonds3

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

6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171301923) has the molecular formula C13H16BrCl2F5N2O and a molecular weight of 462.08 g/mol. Its IUPAC name is 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171301923
Molecular FormulaC13H16BrCl2F5N2O
Molecular Weight462.08 g/mol
Exact Mass459.97
IUPAC Name6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)ccc(C(F)(F)F)c1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H14BrF5N2O.2ClH/c14-8-2-1-7(13(17,18)19)9(11(8)22)10(12(15)16)21-5-3-20-4-6-21;;/h1-2,10,12,20,22H,3-6H2;2*1H/t10-;;/m0../s1
InChIKeyLKFDQHNLQLZQEP-XRIOVQLTSA-N
XLogP4.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.08
LogP ≤ 54.23
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

6-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol
CID 171299442
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluoro-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299483
6-bromo-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 171301928
6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
CID 171299446
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298923
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1S)-2,2-difluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171291204
6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171301961
4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
CID 171301442
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171288489

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride (CID 171301923) is 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride is Cl.Cl.Oc1c(Br)ccc(C(F)(F)F)c1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is LKFDQHNLQLZQEP-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H14BrF5N2O.2ClH/c14-8-2-1-7(13(17,18)19)9(11(8)22)10(12(15)16)21-5-3-20-4-6-21;;/h1-2,10,12,20,22H,3-6H2;2*1H/t10-;;/m0../s1.
What are the key properties of 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride?
6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 462.08 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171301923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).