3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol

C12H15F3N2O — CID 117404481

IUPAC3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol
SMILESOc1c(F)cc(F)c(F)c1CCN1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-9-7-10(14)12(18)8(11(9)15)1-4-17-5-2-16-3-6-17/h7,16,18H,1-6H2
InChIKeyXDZBZAZLVBSCTK-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.26
Rot. Bonds3

About 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol

3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol (PubChem CID 117404481) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol.

Molecular Properties

Compound Name3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol
PubChem CID117404481
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol
SMILESOc1c(F)cc(F)c(F)c1CCN1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-9-7-10(14)12(18)8(11(9)15)1-4-17-5-2-16-3-6-17/h7,16,18H,1-6H2
InChIKeyXDZBZAZLVBSCTK-UHFFFAOYSA-N
XLogP1.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-6-(2-piperazin-1-ylethyl)phenol
CID 115006371
1-[2-(2,6-difluoro-3-methylphenyl)ethyl]piperazine
CID 117353486
3-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzene-1,2-diol
CID 117468862
6-bromo-3,4-dimethyl-2-(2-piperazin-1-ylethyl)phenol
CID 117498633
2,3,5-trimethyl-4-(2-piperazin-1-ylethyl)phenol
CID 82266205
1-[2-(2,4,6-trimethylphenyl)ethyl]piperazine
CID 15391878
5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117406163
6-chloro-2-fluoro-3-methoxy-4-(2-piperazin-1-ylethyl)phenol
CID 117466492
3,4,6-trifluoro-2-[2-(methylamino)ethyl]phenol
CID 117293117
2-fluoro-N,N-dimethyl-5-(2-piperazin-1-ylethyl)aniline
CID 117111789
1-[2-(2-chloro-3,5-difluorophenyl)ethyl]piperazine
CID 117406196
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol?
The IUPAC name of 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol (CID 117404481) is 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol.
What is the SMILES notation for 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol?
The canonical SMILES for 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol is Oc1c(F)cc(F)c(F)c1CCN1CCNCC1.
What is the InChIKey of 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol?
The InChIKey is XDZBZAZLVBSCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-9-7-10(14)12(18)8(11(9)15)1-4-17-5-2-16-3-6-17/h7,16,18H,1-6H2.
What are the key properties of 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol?
3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol has a molecular weight of 260.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-2-(2-piperazin-1-ylethyl)phenol is sourced from PubChem (CID 117404481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).