2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone

C15H18BrF3N2O — CID 19004319

IUPAC2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
SMILESO=C(CBr)N1CCN(CCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O/c16-11-14(22)21-9-7-20(8-10-21)6-5-12-3-1-2-4-13(12)15(17,18)19/h1-4H,5-11H2
InChIKeyFJTXNQRMISWTBR-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.79
Rot. Bonds4

About 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone

2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone (PubChem CID 19004319) has the molecular formula C15H18BrF3N2O and a molecular weight of 379.22 g/mol. Its IUPAC name is 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
PubChem CID19004319
Molecular FormulaC15H18BrF3N2O
Molecular Weight379.22 g/mol
Exact Mass378.06
IUPAC Name2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
SMILESO=C(CBr)N1CCN(CCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O/c16-11-14(22)21-9-7-20(8-10-21)6-5-12-3-1-2-4-13(12)15(17,18)19/h1-4H,5-11H2
InChIKeyFJTXNQRMISWTBR-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 59382114
1-[2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carbonyl]phenyl]ethanone
CID 59382207
2-oxo-2-[4-[2-oxo-2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethoxy]phenyl]acetic acid
CID 19004491
1-(3-phenylpropyl)-4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 66985068
[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl] (Z)-3-aminobut-2-enoate
CID 70416791
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
4-phenyl-1-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine
CID 141379171
1-(4-methylpiperazin-1-yl)-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethanone
CID 171907358
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 91201426
1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione
CID 58156443
4-butyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone (CID 19004319) is 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone is O=C(CBr)N1CCN(CCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone?
The InChIKey is FJTXNQRMISWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O/c16-11-14(22)21-9-7-20(8-10-21)6-5-12-3-1-2-4-13(12)15(17,18)19/h1-4H,5-11H2.
What are the key properties of 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone?
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone has a molecular weight of 379.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19004319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).