2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H19Br2Cl2F3N2O — CID 171303377

IUPAC2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc1Br
InChIInChI=1S/C14H17Br2F3N2O.2ClH/c15-10-7-9(8-11(16)13(10)22)12(1-2-14(17,18)19)21-5-3-20-4-6-21;;/h7-8,12,20,22H,1-6H2;2*1H/t12-;;/m1../s1
InChIKeyNGRQEERJOAAQQX-CURYUGHLSA-N
MW519.03 g/mol
LogP5.05
Rot. Bonds4

About 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171303377) has the molecular formula C14H19Br2Cl2F3N2O and a molecular weight of 519.03 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171303377
Molecular FormulaC14H19Br2Cl2F3N2O
Molecular Weight519.03 g/mol
Exact Mass515.92
IUPAC Name2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc1Br
InChIInChI=1S/C14H17Br2F3N2O.2ClH/c15-10-7-9(8-11(16)13(10)22)12(1-2-14(17,18)19)21-5-3-20-4-6-21;;/h7-8,12,20,22H,1-6H2;2*1H/t12-;;/m1../s1
InChIKeyNGRQEERJOAAQQX-CURYUGHLSA-N
XLogP5.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302823
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171182896
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171303377) is 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Br)cc([C@@H](CCC(F)(F)F)N2CCNCC2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is NGRQEERJOAAQQX-CURYUGHLSA-N. The full InChI is InChI=1S/C14H17Br2F3N2O.2ClH/c15-10-7-9(8-11(16)13(10)22)12(1-2-14(17,18)19)21-5-3-20-4-6-21;;/h7-8,12,20,22H,1-6H2;2*1H/t12-;;/m1../s1.
What are the key properties of 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 519.03 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171303377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).