1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine

C14H17BrF4N2 — CID 171163352

IUPAC1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1Br
InChIInChI=1S/C14H17BrF4N2/c15-11-9-10(1-2-12(11)16)13(3-4-14(17,18)19)21-7-5-20-6-8-21/h1-2,9,13,20H,3-8H2/t13-/m0/s1
InChIKeyLLIJUAHHDNHXNY-ZDUSSCGKSA-N
MW369.20 g/mol
LogP3.88
Rot. Bonds4

About 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171163352) has the molecular formula C14H17BrF4N2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171163352
Molecular FormulaC14H17BrF4N2
Molecular Weight369.20 g/mol
Exact Mass368.05
IUPAC Name1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1Br
InChIInChI=1S/C14H17BrF4N2/c15-11-9-10(1-2-12(11)16)13(3-4-14(17,18)19)21-7-5-20-6-8-21/h1-2,9,13,20H,3-8H2/t13-/m0/s1
InChIKeyLLIJUAHHDNHXNY-ZDUSSCGKSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171287262
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine (CID 171163352) is 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine is Fc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1Br.
What is the InChIKey of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is LLIJUAHHDNHXNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17BrF4N2/c15-11-9-10(1-2-12(11)16)13(3-4-14(17,18)19)21-7-5-20-6-8-21/h1-2,9,13,20H,3-8H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 369.20 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171163352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).