1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine

C18H23F7N2 — CID 171311313

IUPAC1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
SMILESCC(C)CC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C18H23F7N2/c1-11(2)3-4-15(27-7-5-26-6-8-27)16-13(18(23,24)25)9-12(10-14(16)19)17(20,21)22/h9-11,15,26H,3-8H2,1-2H3/t15-/m1/s1
InChIKeyKYXHSALMEYWZON-OAHLLOKOSA-N
MW400.38 g/mol
LogP5.25
Rot. Bonds5

About 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine (PubChem CID 171311313) has the molecular formula C18H23F7N2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
PubChem CID171311313
Molecular FormulaC18H23F7N2
Molecular Weight400.38 g/mol
Exact Mass400.17
IUPAC Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
SMILESCC(C)CC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C18H23F7N2/c1-11(2)3-4-15(27-7-5-26-6-8-27)16-13(18(23,24)25)9-12(10-14(16)19)17(20,21)22/h9-11,15,26H,3-8H2,1-2H3/t15-/m1/s1
InChIKeyKYXHSALMEYWZON-OAHLLOKOSA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171296676
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
CID 171181492
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171296681
1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171309861
1-[(1R)-4-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine
CID 171310915
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304931
1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine (CID 171311313) is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine is CC(C)CC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
The InChIKey is KYXHSALMEYWZON-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23F7N2/c1-11(2)3-4-15(27-7-5-26-6-8-27)16-13(18(23,24)25)9-12(10-14(16)19)17(20,21)22/h9-11,15,26H,3-8H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine?
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine has a molecular weight of 400.38 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine is sourced from PubChem (CID 171311313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).