1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine

C16H23F3N2 — CID 171164319

IUPAC1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1cccc([C@H](CCC(F)(F)F)N2CCNCC2)c1C
InChIInChI=1S/C16H23F3N2/c1-12-4-3-5-14(13(12)2)15(6-7-16(17,18)19)21-10-8-20-9-11-21/h3-5,15,20H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyNMFBLEQPANRHML-HNNXBMFYSA-N
MW300.37 g/mol
LogP3.59
Rot. Bonds4

About 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171164319) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171164319
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1cccc([C@H](CCC(F)(F)F)N2CCNCC2)c1C
InChIInChI=1S/C16H23F3N2/c1-12-4-3-5-14(13(12)2)15(6-7-16(17,18)19)21-10-8-20-9-11-21/h3-5,15,20H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyNMFBLEQPANRHML-HNNXBMFYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1S)-1-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181800
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
1-[(1R)-1-(2,3-dimethylphenyl)propyl]piperazine
CID 96660511
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1R)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171169673

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171164319) is 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine is Cc1cccc([C@H](CCC(F)(F)F)N2CCNCC2)c1C.
What is the InChIKey of 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is NMFBLEQPANRHML-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-4-3-5-14(13(12)2)15(6-7-16(17,18)19)21-10-8-20-9-11-21/h3-5,15,20H,6-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171164319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).