1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine

C13H19F3N2O — CID 171303028

IUPAC1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine
SMILESCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)o1
InChIInChI=1S/C13H19F3N2O/c1-10-2-3-12(19-10)11(4-5-13(14,15)16)18-8-6-17-7-9-18/h2-3,11,17H,4-9H2,1H3/t11-/m0/s1
InChIKeyYZYVBADEKLVGKJ-NSHDSACASA-N
MW276.30 g/mol
LogP2.88
Rot. Bonds4

About 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine

1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine (PubChem CID 171303028) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine
PubChem CID171303028
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine
SMILESCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)o1
InChIInChI=1S/C13H19F3N2O/c1-10-2-3-12(19-10)11(4-5-13(14,15)16)18-8-6-17-7-9-18/h2-3,11,17H,4-9H2,1H3/t11-/m0/s1
InChIKeyYZYVBADEKLVGKJ-NSHDSACASA-N
XLogP2.88
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(5-methylfuran-2-yl)pent-4-enyl]piperazine
CID 171281728
1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
CID 171302323
1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171281705
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1S)-1-(5-ethylthiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302999
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1R)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171169673
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine (CID 171303028) is 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine is Cc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)o1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine?
The InChIKey is YZYVBADEKLVGKJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-10-2-3-12(19-10)11(4-5-13(14,15)16)18-8-6-17-7-9-18/h2-3,11,17H,4-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine?
1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine has a molecular weight of 276.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine is sourced from PubChem (CID 171303028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).