5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

C14H19BrClF3N2O — CID 171164499

IUPAC5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1cc(Br)ccc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2O.ClH/c15-10-1-2-11(13(21)9-10)12(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1
InChIKeyWCNNNDHFHJLXHT-YDALLXLXSA-N
MW403.67 g/mol
LogP3.87
Rot. Bonds4

About 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171164499) has the molecular formula C14H19BrClF3N2O and a molecular weight of 403.67 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171164499
Molecular FormulaC14H19BrClF3N2O
Molecular Weight403.67 g/mol
Exact Mass402.03
IUPAC Name5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1cc(Br)ccc1[C@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2O.ClH/c15-10-1-2-11(13(21)9-10)12(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1
InChIKeyWCNNNDHFHJLXHT-YDALLXLXSA-N
XLogP3.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171164499) is 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is Cl.Oc1cc(Br)ccc1[C@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is WCNNNDHFHJLXHT-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18BrF3N2O.ClH/c15-10-1-2-11(13(21)9-10)12(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,12,19,21H,3-8H2;1H/t12-;/m0./s1.
What are the key properties of 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride has a molecular weight of 403.67 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171164499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).