1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol

C18H18BrF3N2O — CID 137407294

IUPAC1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H18BrF3N2O/c19-14-3-7-16(8-4-14)24-11-9-23(10-12-24)15-5-1-13(2-6-15)17(25)18(20,21)22/h1-8,17,25H,9-12H2
InChIKeySVGDQXXIOAQOGI-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.37
Rot. Bonds3

About 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol

1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 137407294) has the molecular formula C18H18BrF3N2O and a molecular weight of 415.25 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol
PubChem CID137407294
Molecular FormulaC18H18BrF3N2O
Molecular Weight415.25 g/mol
Exact Mass414.06
IUPAC Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H18BrF3N2O/c19-14-3-7-16(8-4-14)24-11-9-23(10-12-24)15-5-1-13(2-6-15)17(25)18(20,21)22/h1-8,17,25H,9-12H2
InChIKeySVGDQXXIOAQOGI-UHFFFAOYSA-N
XLogP4.37
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol (CID 137407294) is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is SVGDQXXIOAQOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O/c19-14-3-7-16(8-4-14)24-11-9-23(10-12-24)15-5-1-13(2-6-15)17(25)18(20,21)22/h1-8,17,25H,9-12H2.
What are the key properties of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol?
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 415.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 137407294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).