6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H22BrCl2FN2O — CID 171300463

IUPAC6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1c(F)ccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20BrFN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(15)14(13)19;;/h4-5,12,17,19H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyNTYKCMVGDGNCQO-CURYUGHLSA-N
MW404.15 g/mol
LogP3.88
Rot. Bonds4

About 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171300463) has the molecular formula C14H22BrCl2FN2O and a molecular weight of 404.15 g/mol. Its IUPAC name is 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171300463
Molecular FormulaC14H22BrCl2FN2O
Molecular Weight404.15 g/mol
Exact Mass402.03
IUPAC Name6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1c(F)ccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20BrFN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(15)14(13)19;;/h4-5,12,17,19H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyNTYKCMVGDGNCQO-CURYUGHLSA-N
XLogP3.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 53.88
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-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297966
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
6-bromo-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171300464
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171299902
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297703
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298663
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)butyl]piperazine;hydrochloride
CID 171167598

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171300463) is 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1c(F)ccc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is NTYKCMVGDGNCQO-CURYUGHLSA-N. The full InChI is InChI=1S/C14H20BrFN2O.2ClH/c1-2-3-12(18-8-6-17-7-9-18)13-11(16)5-4-10(15)14(13)19;;/h4-5,12,17,19H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 404.15 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171300463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).