2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol

C14H20BrFN2O — CID 171300622

IUPAC2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrFN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(16)9-12(15)14(11)19/h8-9,13,17,19H,2-7H2,1H3/t13-/m1/s1
InChIKeyNUZIHUGSTSLAAA-CYBMUJFWSA-N
MW331.23 g/mol
LogP3.04
Rot. Bonds4

About 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol

2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol (PubChem CID 171300622) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
PubChem CID171300622
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
SMILESCCC[C@H](c1cc(F)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C14H20BrFN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(16)9-12(15)14(11)19/h8-9,13,17,19H,2-7H2,1H3/t13-/m1/s1
InChIKeyNUZIHUGSTSLAAA-CYBMUJFWSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.04
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

2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol (CID 171300622) is 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol is CCC[C@H](c1cc(F)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol?
The InChIKey is NUZIHUGSTSLAAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(16)9-12(15)14(11)19/h8-9,13,17,19H,2-7H2,1H3/t13-/m1/s1.
What are the key properties of 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol?
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol has a molecular weight of 331.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171300622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).