2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol

C12H15F3N2O — CID 84710181

IUPAC2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
SMILESOc1cccc(C(F)(F)F)c1CN1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-2-1-3-11(18)9(10)8-17-6-4-16-5-7-17/h1-3,16,18H,4-8H2
InChIKeyZLQVMWLNPVKIHS-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.82
Rot. Bonds2

About 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol

2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol (PubChem CID 84710181) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
PubChem CID84710181
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
SMILESOc1cccc(C(F)(F)F)c1CN1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-2-1-3-11(18)9(10)8-17-6-4-16-5-7-17/h1-3,16,18H,4-8H2
InChIKeyZLQVMWLNPVKIHS-UHFFFAOYSA-N
XLogP1.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.82
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

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]piperazine
CID 66842407
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 135203299
4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117442103
2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 172858792
3-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzene-1,2-diol
CID 117468862
1-[[7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazine
CID 117196518
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 82622598

Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol?
The IUPAC name of 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol (CID 84710181) is 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol is Oc1cccc(C(F)(F)F)c1CN1CCNCC1.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol?
The InChIKey is ZLQVMWLNPVKIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)10-2-1-3-11(18)9(10)8-17-6-4-16-5-7-17/h1-3,16,18H,4-8H2.
What are the key properties of 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol?
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol has a molecular weight of 260.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 84710181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).