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

C18H17BrF4N2O — CID 137407419

IUPAC1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C18H17BrF4N2O/c19-12-1-3-13(4-2-12)24-7-9-25(10-8-24)14-5-6-15(16(20)11-14)17(26)18(21,22)23/h1-6,11,17,26H,7-10H2
InChIKeyXQBMEEOVRYSEPC-UHFFFAOYSA-N
MW433.24 g/mol
LogP4.51
Rot. Bonds3

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

1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol (PubChem CID 137407419) has the molecular formula C18H17BrF4N2O and a molecular weight of 433.24 g/mol. Its IUPAC name is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol
PubChem CID137407419
Molecular FormulaC18H17BrF4N2O
Molecular Weight433.24 g/mol
Exact Mass432.05
IUPAC Name1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1F)C(F)(F)F
InChIInChI=1S/C18H17BrF4N2O/c19-12-1-3-13(4-2-12)24-7-9-25(10-8-24)14-5-6-15(16(20)11-14)17(26)18(21,22)23/h1-6,11,17,26H,7-10H2
InChIKeyXQBMEEOVRYSEPC-UHFFFAOYSA-N
XLogP4.51
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 54.51
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]-2-fluorophenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol (CID 137407419) is 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol is OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol?
The InChIKey is XQBMEEOVRYSEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF4N2O/c19-12-1-3-13(4-2-12)24-7-9-25(10-8-24)14-5-6-15(16(20)11-14)17(26)18(21,22)23/h1-6,11,17,26H,7-10H2.
What are the key properties of 1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol?
1-[4-[4-(4-bromophenyl)piperazin-1-yl]-2-fluorophenyl]-2,2,2-trifluoroethanol has a molecular weight of 433.24 g/mol, XLogP of 4.51, 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]-2-fluorophenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 137407419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).