1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine

C15H21F3N2 — CID 171305480

IUPAC1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
SMILESCCC(C)[C@@H](c1cc(F)c(F)cc1F)N1CCNCC1
InChIInChI=1S/C15H21F3N2/c1-3-10(2)15(20-6-4-19-5-7-20)11-8-13(17)14(18)9-12(11)16/h8-10,15,19H,3-7H2,1-2H3/t10?,15-/m0/s1
InChIKeyRPDPCRJYCXKMCJ-WRXSAAJRSA-N
MW286.34 g/mol
LogP3.10
Rot. Bonds4

About 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine

1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine (PubChem CID 171305480) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
PubChem CID171305480
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
SMILESCCC(C)[C@@H](c1cc(F)c(F)cc1F)N1CCNCC1
InChIInChI=1S/C15H21F3N2/c1-3-10(2)15(20-6-4-19-5-7-20)11-8-13(17)14(18)9-12(11)16/h8-10,15,19H,3-7H2,1-2H3/t10?,15-/m0/s1
InChIKeyRPDPCRJYCXKMCJ-WRXSAAJRSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.10
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)-2-methyl-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171171899
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1S)-2-methyl-1-(2,3,5-trifluorophenyl)butyl]piperazine
CID 171305310
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304933
1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171292983
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305445
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304391
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine (CID 171305480) is 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine is CCC(C)[C@@H](c1cc(F)c(F)cc1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine?
The InChIKey is RPDPCRJYCXKMCJ-WRXSAAJRSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-3-10(2)15(20-6-4-19-5-7-20)11-8-13(17)14(18)9-12(11)16/h8-10,15,19H,3-7H2,1-2H3/t10?,15-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine?
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine has a molecular weight of 286.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine is sourced from PubChem (CID 171305480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).