4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

C14H19BrClF3N2O — CID 171163908

IUPAC4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H18BrF3N2O.ClH/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,13,19,21H,3-8H2;1H/t13-;/m0./s1
InChIKeyATQVSAGMXDHYDG-ZOWNYOTGSA-N
MW403.67 g/mol
LogP3.87
Rot. Bonds4

About 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171163908) has the molecular formula C14H19BrClF3N2O and a molecular weight of 403.67 g/mol. Its IUPAC name is 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171163908
Molecular FormulaC14H19BrClF3N2O
Molecular Weight403.67 g/mol
Exact Mass402.03
IUPAC Name4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H18BrF3N2O.ClH/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,13,19,21H,3-8H2;1H/t13-;/m0./s1
InChIKeyATQVSAGMXDHYDG-ZOWNYOTGSA-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

Analyze 4-bromo-3-[(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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171163908) is 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is Cl.Oc1ccc(Br)c([C@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is ATQVSAGMXDHYDG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18BrF3N2O.ClH/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20;/h1-2,9,13,19,21H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
4-bromo-3-[(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 4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171163908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).