1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine

C14H16F6N2 — CID 171171915

IUPAC1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
SMILESFc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1F
InChIInChI=1S/C14H16F6N2/c15-10-8-12(17)11(16)7-9(10)13(1-2-14(18,19)20)22-5-3-21-4-6-22/h7-8,13,21H,1-6H2/t13-/m1/s1
InChIKeyPKVUMBWZBWLLHN-CYBMUJFWSA-N
MW326.28 g/mol
LogP3.39
Rot. Bonds4

About 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine

1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine (PubChem CID 171171915) has the molecular formula C14H16F6N2 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
PubChem CID171171915
Molecular FormulaC14H16F6N2
Molecular Weight326.28 g/mol
Exact Mass326.12
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
SMILESFc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1F
InChIInChI=1S/C14H16F6N2/c15-10-8-12(17)11(16)7-9(10)13(1-2-14(18,19)20)22-5-3-21-4-6-22/h7-8,13,21H,1-6H2/t13-/m1/s1
InChIKeyPKVUMBWZBWLLHN-CYBMUJFWSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol
CID 171173945
1-[(1S)-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171166542
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171292983
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164426
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine (CID 171171915) is 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine is Fc1cc(F)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1F.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine?
The InChIKey is PKVUMBWZBWLLHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16F6N2/c15-10-8-12(17)11(16)7-9(10)13(1-2-14(18,19)20)22-5-3-21-4-6-22/h7-8,13,21H,1-6H2/t13-/m1/s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine?
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine has a molecular weight of 326.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine is sourced from PubChem (CID 171171915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).