2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol

C13H16BrF3N2O — CID 66584210

IUPAC2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCNCC2)c(Br)c1)C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-12(20,13(15,16)17)9-2-3-11(10(14)8-9)19-6-4-18-5-7-19/h2-3,8,18,20H,4-7H2,1H3
InChIKeyXGVVAWVCEZBJPG-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.63
Rot. Bonds2

About 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol

2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 66584210) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID66584210
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCNCC2)c(Br)c1)C(F)(F)F
InChIInChI=1S/C13H16BrF3N2O/c1-12(20,13(15,16)17)9-2-3-11(10(14)8-9)19-6-4-18-5-7-19/h2-3,8,18,20H,4-7H2,1H3
InChIKeyXGVVAWVCEZBJPG-UHFFFAOYSA-N
XLogP2.63
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol (CID 66584210) is 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCNCC2)c(Br)c1)C(F)(F)F.
What is the InChIKey of 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is XGVVAWVCEZBJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/c1-12(20,13(15,16)17)9-2-3-11(10(14)8-9)19-6-4-18-5-7-19/h2-3,8,18,20H,4-7H2,1H3.
What are the key properties of 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol?
2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 353.18 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-piperazin-1-ylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66584210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).