1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine

C16H23F3N2O — CID 171167255

IUPAC1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
SMILESCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1C
InChIInChI=1S/C16H23F3N2O/c1-12-11-13(3-4-15(12)22-2)14(5-6-16(17,18)19)21-9-7-20-8-10-21/h3-4,11,14,20H,5-10H2,1-2H3/t14-/m0/s1
InChIKeyUCUILFAYEDBNTF-AWEZNQCLSA-N
MW316.37 g/mol
LogP3.29
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine

1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine (PubChem CID 171167255) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
PubChem CID171167255
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
SMILESCOc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1C
InChIInChI=1S/C16H23F3N2O/c1-12-11-13(3-4-15(12)22-2)14(5-6-16(17,18)19)21-9-7-20-8-10-21/h3-4,11,14,20H,5-10H2,1-2H3/t14-/m0/s1
InChIKeyUCUILFAYEDBNTF-AWEZNQCLSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 171172681
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171303090
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 28798806
1-[(1S)-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302731
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171282575
2-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303539
2-methyl-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167189
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine (CID 171167255) is 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine is COc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1C.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine?
The InChIKey is UCUILFAYEDBNTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-12-11-13(3-4-15(12)22-2)14(5-6-16(17,18)19)21-9-7-20-8-10-21/h3-4,11,14,20H,5-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine?
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine has a molecular weight of 316.37 g/mol, XLogP of 3.29, 5 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-(4-methoxy-3-methylphenyl)butyl]piperazine is sourced from PubChem (CID 171167255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).