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

C18H24F6N2 — CID 171310345

IUPAC1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
SMILESCC(C)CC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C18H24F6N2/c1-12(2)3-6-16(26-9-7-25-8-10-26)14-5-4-13(17(19,20)21)11-15(14)18(22,23)24/h4-5,11-12,16,25H,3,6-10H2,1-2H3/t16-/m0/s1
InChIKeyADQNJRLXDZZQEN-INIZCTEOSA-N
MW382.39 g/mol
LogP5.11
Rot. Bonds5

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

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine (PubChem CID 171310345) has the molecular formula C18H24F6N2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
PubChem CID171310345
Molecular FormulaC18H24F6N2
Molecular Weight382.39 g/mol
Exact Mass382.18
IUPAC Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
SMILESCC(C)CC[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C18H24F6N2/c1-12(2)3-6-16(26-9-7-25-8-10-26)14-5-4-13(17(19,20)21)11-15(14)18(22,23)24/h4-5,11-12,16,25H,3,6-10H2,1-2H3/t16-/m0/s1
InChIKeyADQNJRLXDZZQEN-INIZCTEOSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
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-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1S)-4-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171310211
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
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-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166735

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
The IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine (CID 171310345) is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine is CC(C)CC[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]-4-methylpentyl]piperazine?
The InChIKey is ADQNJRLXDZZQEN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24F6N2/c1-12(2)3-6-16(26-9-7-25-8-10-26)14-5-4-13(17(19,20)21)11-15(14)18(22,23)24/h4-5,11-12,16,25H,3,6-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine has a molecular weight of 382.39 g/mol, XLogP of 5.11, 5 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]-4-methylpentyl]piperazine is sourced from PubChem (CID 171310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).