[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C17H14BrF3N2O — CID 113077273

IUPAC[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H14BrF3N2O/c18-11-1-3-12(4-2-11)22-7-9-23(10-8-22)17(24)13-5-6-14(19)16(21)15(13)20/h1-6H,7-10H2
InChIKeyZJXIPDXRAVKICF-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.83
Rot. Bonds2

About [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 113077273) has the molecular formula C17H14BrF3N2O and a molecular weight of 399.21 g/mol. Its IUPAC name is [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID113077273
Molecular FormulaC17H14BrF3N2O
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Name[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H14BrF3N2O/c18-11-1-3-12(4-2-11)22-7-9-23(10-8-22)17(24)13-5-6-14(19)16(21)15(13)20/h1-6H,7-10H2
InChIKeyZJXIPDXRAVKICF-UHFFFAOYSA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113078760
4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113081066
[4-(4-bromophenyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113077272
[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110363823
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108547486
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
CID 110803209
[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110710921

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 113077273) is [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is ZJXIPDXRAVKICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O/c18-11-1-3-12(4-2-11)22-7-9-23(10-8-22)17(24)13-5-6-14(19)16(21)15(13)20/h1-6H,7-10H2.
What are the key properties of [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 399.21 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 113077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).