1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine

C17H22F6N2 — CID 171166855

IUPAC1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C17H22F6N2/c1-11(2)9-15(25-7-5-24-6-8-25)13-4-3-12(16(18,19)20)10-14(13)17(21,22)23/h3-4,10-11,15,24H,5-9H2,1-2H3/t15-/m0/s1
InChIKeyDLCHOGVRMUZOEI-HNNXBMFYSA-N
MW368.37 g/mol
LogP4.72
Rot. Bonds4

About 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine (PubChem CID 171166855) has the molecular formula C17H22F6N2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
PubChem CID171166855
Molecular FormulaC17H22F6N2
Molecular Weight368.37 g/mol
Exact Mass368.17
IUPAC Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C17H22F6N2/c1-11(2)9-15(25-7-5-24-6-8-25)13-4-3-12(16(18,19)20)10-14(13)17(21,22)23/h3-4,10-11,15,24H,5-9H2,1-2H3/t15-/m0/s1
InChIKeyDLCHOGVRMUZOEI-HNNXBMFYSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171166040
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
1-[(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171170492
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171291312

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine (CID 171166855) is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine is CC(C)C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
The InChIKey is DLCHOGVRMUZOEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22F6N2/c1-11(2)9-15(25-7-5-24-6-8-25)13-4-3-12(16(18,19)20)10-14(13)17(21,22)23/h3-4,10-11,15,24H,5-9H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine has a molecular weight of 368.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine is sourced from PubChem (CID 171166855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).