1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine

C13H15BrF4N2 — CID 64758736

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(CC(Br)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H15BrF4N2/c14-12(13(16,17)18)9-19-5-7-20(8-6-19)11-3-1-10(15)2-4-11/h1-4,12H,5-9H2
InChIKeyDXSINCBSKXOTHW-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.27
Rot. Bonds3

About 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine

1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine (PubChem CID 64758736) has the molecular formula C13H15BrF4N2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine
PubChem CID64758736
Molecular FormulaC13H15BrF4N2
Molecular Weight355.17 g/mol
Exact Mass354.04
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine
SMILESFc1ccc(N2CCN(CC(Br)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H15BrF4N2/c14-12(13(16,17)18)9-19-5-7-20(8-6-19)11-3-1-10(15)2-4-11/h1-4,12H,5-9H2
InChIKeyDXSINCBSKXOTHW-UHFFFAOYSA-N
XLogP3.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.27
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

1-(2,2-diphenylethyl)-4-(4-fluorophenyl)piperazine
CID 1376189
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxypropan-2-amine
CID 81101377
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-phenylphenyl)propan-2-amine
CID 69186117
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-2-ol
CID 110181226
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-fluorophenyl)piperazine
CID 756886
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pentan-3-ol
CID 115919273
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
CID 71594025
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine (CID 64758736) is 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine is Fc1ccc(N2CCN(CC(Br)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine?
The InChIKey is DXSINCBSKXOTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF4N2/c14-12(13(16,17)18)9-19-5-7-20(8-6-19)11-3-1-10(15)2-4-11/h1-4,12H,5-9H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine?
1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine has a molecular weight of 355.17 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 64758736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).