1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine

C15H19F5N2 — CID 171171999

IUPAC1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)c(F)c1F
InChIInChI=1S/C15H19F5N2/c1-10-2-3-11(14(17)13(10)16)12(4-5-15(18,19)20)22-8-6-21-7-9-22/h2-3,12,21H,4-9H2,1H3/t12-/m1/s1
InChIKeyAGOGCQGVIKOYJA-GFCCVEGCSA-N
MW322.32 g/mol
LogP3.56
Rot. Bonds4

About 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171171999) has the molecular formula C15H19F5N2 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171171999
Molecular FormulaC15H19F5N2
Molecular Weight322.32 g/mol
Exact Mass322.15
IUPAC Name1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)c(F)c1F
InChIInChI=1S/C15H19F5N2/c1-10-2-3-11(14(17)13(10)16)12(4-5-15(18,19)20)22-8-6-21-7-9-22/h2-3,12,21H,4-9H2,1H3/t12-/m1/s1
InChIKeyAGOGCQGVIKOYJA-GFCCVEGCSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
1-[(1R)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171169673
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171164341
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171171999) is 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine is Cc1ccc([C@@H](CCC(F)(F)F)N2CCNCC2)c(F)c1F.
What is the InChIKey of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is AGOGCQGVIKOYJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F5N2/c1-10-2-3-11(14(17)13(10)16)12(4-5-15(18,19)20)22-8-6-21-7-9-22/h2-3,12,21H,4-9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 322.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171171999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).